(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C21H26N6O — CID 94042531

IUPAC(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N6O/c1-14(2)18(19-24-16-8-3-4-9-17(16)25-19)26-20(28)15-7-5-12-27(13-15)21-22-10-6-11-23-21/h3-4,6,8-11,14-15,18H,5,7,12-13H2,1-2H3,(H,24,25)(H,26,28)/t15-,18+/m0/s1
InChIKeyXEDLNTQBUCHBJT-MAUKXSAKSA-N
MW378.48 g/mol
LogP3.08
Rot. Bonds5

About (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 94042531) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID94042531
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N6O/c1-14(2)18(19-24-16-8-3-4-9-17(16)25-19)26-20(28)15-7-5-12-27(13-15)21-22-10-6-11-23-21/h3-4,6,8-11,14-15,18H,5,7,12-13H2,1-2H3,(H,24,25)(H,26,28)/t15-,18+/m0/s1
InChIKeyXEDLNTQBUCHBJT-MAUKXSAKSA-N
XLogP3.08
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94040496
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97264201
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 39969206
N-[2-methyl-1-(4-propylphenyl)propyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 42953350
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 91823010
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 25406790
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 55344804
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55576245
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9115666
(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52508766
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 94042531) is (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CC(C)[C@@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is XEDLNTQBUCHBJT-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2)18(19-24-16-8-3-4-9-17(16)25-19)26-20(28)15-7-5-12-27(13-15)21-22-10-6-11-23-21/h3-4,6,8-11,14-15,18H,5,7,12-13H2,1-2H3,(H,24,25)(H,26,28)/t15-,18+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 94042531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).