(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

C26H26N4O2S — CID 92899310

IUPAC(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1cccc(-n2c(N3CCC[C@H](C(=O)NCc4ccccc4)C3)nc3ccsc3c2=O)c1
InChIInChI=1S/C26H26N4O2S/c1-18-7-5-11-21(15-18)30-25(32)23-22(12-14-33-23)28-26(30)29-13-6-10-20(17-29)24(31)27-16-19-8-3-2-4-9-19/h2-5,7-9,11-12,14-15,20H,6,10,13,16-17H2,1H3,(H,27,31)/t20-/m0/s1
InChIKeyCLJMBSXEOGRHGD-FQEVSTJZSA-N
MW458.59 g/mol
LogP4.29
Rot. Bonds5

About (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92899310) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID92899310
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1cccc(-n2c(N3CCC[C@H](C(=O)NCc4ccccc4)C3)nc3ccsc3c2=O)c1
InChIInChI=1S/C26H26N4O2S/c1-18-7-5-11-21(15-18)30-25(32)23-22(12-14-33-23)28-26(30)29-13-6-10-20(17-29)24(31)27-16-19-8-3-2-4-9-19/h2-5,7-9,11-12,14-15,20H,6,10,13,16-17H2,1H3,(H,27,31)/t20-/m0/s1
InChIKeyCLJMBSXEOGRHGD-FQEVSTJZSA-N
XLogP4.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843418
(3R)-N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899301
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899366
N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843123
N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843225
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899254
(3R)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92899273
(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899352
(3R)-N-(4-fluoro-3-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899377

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92899310) is (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1cccc(-n2c(N3CCC[C@H](C(=O)NCc4ccccc4)C3)nc3ccsc3c2=O)c1.
What is the InChIKey of (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is CLJMBSXEOGRHGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-7-5-11-21(15-18)30-25(32)23-22(12-14-33-23)28-26(30)29-13-6-10-20(17-29)24(31)27-16-19-8-3-2-4-9-19/h2-5,7-9,11-12,14-15,20H,6,10,13,16-17H2,1H3,(H,27,31)/t20-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92899310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).