N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

C25H22F2N4O2S — CID 135631078

IUPACN-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)C1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
InChIInChI=1S/C25H22F2N4O2S/c26-18-9-15(10-19(27)11-18)12-28-23(32)17-7-4-8-31(13-17)25-29-21-20(16-5-2-1-3-6-16)14-34-22(21)24(33)30-25/h1-3,5-6,9-11,14,17H,4,7-8,12-13H2,(H,28,32)(H,29,30,33)
InChIKeyWBQSAZSBOYEXFC-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.46
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 135631078) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID135631078
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)C1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
InChIInChI=1S/C25H22F2N4O2S/c26-18-9-15(10-19(27)11-18)12-28-23(32)17-7-4-8-31(13-17)25-29-21-20(16-5-2-1-3-6-16)14-34-22(21)24(33)30-25/h1-3,5-6,9-11,14,17H,4,7-8,12-13H2,(H,28,32)(H,29,30,33)
InChIKeyWBQSAZSBOYEXFC-UHFFFAOYSA-N
XLogP4.46
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 136897009
(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 136897031
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631065
N-(furan-2-ylmethyl)-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631129
1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 135631106
(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136851808
(3S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136865181
(3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136865171
(3S)-1-[7-(3,4-dimethoxyphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 136897069
N-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631182
N-[2-(cyclohexen-1-yl)ethyl]-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631185
(3S)-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 136897077

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (CID 135631078) is N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is O=C(NCc1cc(F)cc(F)c1)C1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is WBQSAZSBOYEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c26-18-9-15(10-19(27)11-18)12-28-23(32)17-7-4-8-31(13-17)25-29-21-20(16-5-2-1-3-6-16)14-34-22(21)24(33)30-25/h1-3,5-6,9-11,14,17H,4,7-8,12-13H2,(H,28,32)(H,29,30,33).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 135631078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).