(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide

C18H21N5O2S — CID 126432128

IUPAC(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
SMILESCSc1nc(N)cc(-c2cccc(C(=O)N3CCC[C@H](C(N)=O)C3)c2)n1
InChIInChI=1S/C18H21N5O2S/c1-26-18-21-14(9-15(19)22-18)11-4-2-5-12(8-11)17(25)23-7-3-6-13(10-23)16(20)24/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H2,20,24)(H2,19,21,22)/t13-/m0/s1
InChIKeyMNBNUYDIHOGMCE-ZDUSSCGKSA-N
MW371.47 g/mol
LogP1.79
Rot. Bonds4

About (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide

(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide (PubChem CID 126432128) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
PubChem CID126432128
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
SMILESCSc1nc(N)cc(-c2cccc(C(=O)N3CCC[C@H](C(N)=O)C3)c2)n1
InChIInChI=1S/C18H21N5O2S/c1-26-18-21-14(9-15(19)22-18)11-4-2-5-12(8-11)17(25)23-7-3-6-13(10-23)16(20)24/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H2,20,24)(H2,19,21,22)/t13-/m0/s1
InChIKeyMNBNUYDIHOGMCE-ZDUSSCGKSA-N
XLogP1.79
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(7-fluoroquinolin-3-yl)benzoyl]piperidine-3-carboxamide
CID 162628143
(3S)-1-[3-(2-propan-2-ylphenyl)benzoyl]piperidine-3-carboxamide
CID 126442176
(3S)-1-[3-(3H-benzimidazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 126448856
(3S)-1-(2,3-dimethylquinoxaline-6-carbonyl)piperidine-3-carboxamide
CID 94457790
(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231
1-(4-amino-3-fluorobenzoyl)piperidine-3-carboxamide
CID 62678681
(3S)-1-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8731392
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 60705262
(3S)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 68704612
(3S)-1-(3-aminobenzoyl)piperidine-3-carboxylic acid
CID 81125780
1-(3,5-dihydroxybenzoyl)piperidine-3-carboxamide
CID 103891600

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide (CID 126432128) is (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide is CSc1nc(N)cc(-c2cccc(C(=O)N3CCC[C@H](C(N)=O)C3)c2)n1.
What is the InChIKey of (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide?
The InChIKey is MNBNUYDIHOGMCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-26-18-21-14(9-15(19)22-18)11-4-2-5-12(8-11)17(25)23-7-3-6-13(10-23)16(20)24/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H2,20,24)(H2,19,21,22)/t13-/m0/s1.
What are the key properties of (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide?
(3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(6-amino-2-methylsulfanylpyrimidin-4-yl)benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 126432128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).