N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide

C25H26ClFN4O2S — CID 75270940

IUPACN-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C25H26ClFN4O2S/c26-19-7-3-1-5-16(19)13-28-23(32)15-9-11-31(12-10-15)25-29-21-18(14-34-22(21)24(33)30-25)17-6-2-4-8-20(17)27/h1-8,14-15,21-22,25,29H,9-13H2,(H,28,32)(H,30,33)
InChIKeyYYUMGNIYPWZXAS-UHFFFAOYSA-N
MW501.03 g/mol
LogP3.34
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 75270940) has the molecular formula C25H26ClFN4O2S and a molecular weight of 501.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID75270940
Molecular FormulaC25H26ClFN4O2S
Molecular Weight501.03 g/mol
Exact Mass500.14
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C25H26ClFN4O2S/c26-19-7-3-1-5-16(19)13-28-23(32)15-9-11-31(12-10-15)25-29-21-18(14-34-22(21)24(33)30-25)17-6-2-4-8-20(17)27/h1-8,14-15,21-22,25,29H,9-13H2,(H,28,32)(H,30,33)
InChIKeyYYUMGNIYPWZXAS-UHFFFAOYSA-N
XLogP3.34
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 75270927
N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 75270928
N-[(2-methylphenyl)methyl]-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271005
N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271058
N-[(2-chlorophenyl)methyl]-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152804
1-N-[(2-chlorophenyl)methyl]-4-N-(2-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109148495
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
4-N-[(2-chlorophenyl)methyl]-1-N-(2-oxopyrrolidin-3-yl)piperidine-1,4-dicarboxamide
CID 122558552
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
N-[(2-chlorophenyl)methyl]thiane-4-carboxamide
CID 110851376
1-(4-chlorobenzoyl)-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 9165314
N-[(2-chlorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3448161

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 75270940) is N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is O=C(NCc1ccccc1Cl)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is YYUMGNIYPWZXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2S/c26-19-7-3-1-5-16(19)13-28-23(32)15-9-11-31(12-10-15)25-29-21-18(14-34-22(21)24(33)30-25)17-6-2-4-8-20(17)27/h1-8,14-15,21-22,25,29H,9-13H2,(H,28,32)(H,30,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 501.03 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 75270940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).