(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

C25H28N4OS — CID 95085634

IUPAC(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccc(C)cc4)cn3)C2)cc1
InChIInChI=1S/C25H28N4OS/c1-18-5-9-20(10-6-18)22-15-27-25(28-16-22)29-13-3-4-21(17-29)24(30)26-14-19-7-11-23(31-2)12-8-19/h5-12,15-16,21H,3-4,13-14,17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyVFENINMEPLFYGQ-NRFANRHFSA-N
MW432.59 g/mol
LogP4.71
Rot. Bonds6

About (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95085634) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
PubChem CID95085634
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccc(C)cc4)cn3)C2)cc1
InChIInChI=1S/C25H28N4OS/c1-18-5-9-20(10-6-18)22-15-27-25(28-16-22)29-13-3-4-21(17-29)24(30)26-14-19-7-11-23(31-2)12-8-19/h5-12,15-16,21H,3-4,13-14,17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyVFENINMEPLFYGQ-NRFANRHFSA-N
XLogP4.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131
1-(4-methylpyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 53102070
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53106998
(3R)-N-[(4-chlorophenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085941
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085637
N-[2-(azepan-1-yl)ethyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107069
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
(3R)-N-(3-methoxypropyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085563
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
N-[3-(dipropylamino)propyl]-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107035
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 46290089

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (CID 95085634) is (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccc(C)cc4)cn3)C2)cc1.
What is the InChIKey of (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VFENINMEPLFYGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-18-5-9-20(10-6-18)22-15-27-25(28-16-22)29-13-3-4-21(17-29)24(30)26-14-19-7-11-23(31-2)12-8-19/h5-12,15-16,21H,3-4,13-14,17H2,1-2H3,(H,26,30)/t21-/m0/s1.
What are the key properties of (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95085634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).