1XQ

2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide

Created: 2013-07-30
Last modified:  2013-08-14

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count70
Aromatic Bond Count11
2D diagram of 1XQ
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Chemical Component Summary

Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
Systematic Name (OpenEye OEToolkits)2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]-N-[(4-oxidanylidene-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamide
FormulaC27 H29 F N4 O4 S
Molecular Weight524.607
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)COCC4)Cc5sccc5
SMILESCACTVS3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
SMILESOpenEye OEToolkits1.7.6c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F
Canonical SMILESCACTVS3.385 Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F
InChIInChI1.03 InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)
InChIKeyInChI1.03 SUKHPNUTRMBUST-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2419698
PubChem 135566852, 71227322
ChEMBL CHEMBL2419698