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

C26H25ClN4O2S — CID 46397045

IUPACN-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2c(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-17-7-9-21(10-8-17)31-25(33)23-22(11-13-34-23)29-26(31)30-12-3-5-19(16-30)24(32)28-15-18-4-2-6-20(27)14-18/h2,4,6-11,13-14,19H,3,5,12,15-16H2,1H3,(H,28,32)
InChIKeyLCRRBBNDWKCYMS-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.94
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 46397045) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID46397045
Molecular FormulaC26H25ClN4O2S
Molecular Weight493.03 g/mol
Exact Mass492.14
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2c(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H25ClN4O2S/c1-17-7-9-21(10-8-17)31-25(33)23-22(11-13-34-23)29-26(31)30-12-3-5-19(16-30)24(32)28-15-18-4-2-6-20(27)14-18/h2,4,6-11,13-14,19H,3,5,12,15-16H2,1H3,(H,28,32)
InChIKeyLCRRBBNDWKCYMS-UHFFFAOYSA-N
XLogP4.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280
(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899310
(3R)-N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899301
N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843418
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
(3R)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92899273
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
N-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843337
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899254
N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843123
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899366
(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899416

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 46397045) is N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-n2c(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is LCRRBBNDWKCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-17-7-9-21(10-8-17)31-25(33)23-22(11-13-34-23)29-26(31)30-12-3-5-19(16-30)24(32)28-15-18-4-2-6-20(27)14-18/h2,4,6-11,13-14,19H,3,5,12,15-16H2,1H3,(H,28,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 493.03 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 46397045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).