(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide

C24H29N5O2S — CID 136897031

IUPAC(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
InChIInChI=1S/C24H29N5O2S/c30-22(25-10-14-28-11-4-5-12-28)18-9-6-13-29(15-18)24-26-20-19(17-7-2-1-3-8-17)16-32-21(20)23(31)27-24/h1-3,7-8,16,18H,4-6,9-15H2,(H,25,30)(H,26,27,31)/t18-/m0/s1
InChIKeyKIWQZCACPZUEAI-SFHVURJKSA-N
MW451.60 g/mol
LogP3.08
Rot. Bonds6

About (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide

(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide (PubChem CID 136897031) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
PubChem CID136897031
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
InChIInChI=1S/C24H29N5O2S/c30-22(25-10-14-28-11-4-5-12-28)18-9-6-13-29(15-18)24-26-20-19(17-7-2-1-3-8-17)16-32-21(20)23(31)27-24/h1-3,7-8,16,18H,4-6,9-15H2,(H,25,30)(H,26,27,31)/t18-/m0/s1
InChIKeyKIWQZCACPZUEAI-SFHVURJKSA-N
XLogP3.08
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3,5-difluorophenyl)methyl]-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 135631078
1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 135631106
(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
N-(furan-2-ylmethyl)-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631129
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
(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
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 135631056
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide (CID 136897031) is (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide is O=C(NCCN1CCCC1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1.
What is the InChIKey of (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide?
The InChIKey is KIWQZCACPZUEAI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N5O2S/c30-22(25-10-14-28-11-4-5-12-28)18-9-6-13-29(15-18)24-26-20-19(17-7-2-1-3-8-17)16-32-21(20)23(31)27-24/h1-3,7-8,16,18H,4-6,9-15H2,(H,25,30)(H,26,27,31)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide?
(3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 136897031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).