N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C22H28N6OS — CID 91639325

IUPACN-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCCN(c2ncccn2)C1)c1nc2ccccc2n1C
InChIInChI=1S/C22H28N6OS/c1-27-19-9-4-3-8-17(19)25-20(27)18(10-14-30-2)26-21(29)16-7-5-13-28(15-16)22-23-11-6-12-24-22/h3-4,6,8-9,11-12,16,18H,5,7,10,13-15H2,1-2H3,(H,26,29)/t16?,18-/m0/s1
InChIKeyNRGCJIKFNRXEMU-DAFXYXGESA-N
MW424.57 g/mol
LogP3.19
Rot. Bonds7

About N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 91639325) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID91639325
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCCN(c2ncccn2)C1)c1nc2ccccc2n1C
InChIInChI=1S/C22H28N6OS/c1-27-19-9-4-3-8-17(19)25-20(27)18(10-14-30-2)26-21(29)16-7-5-13-28(15-16)22-23-11-6-12-24-22/h3-4,6,8-9,11-12,16,18H,5,7,10,13-15H2,1-2H3,(H,26,29)/t16?,18-/m0/s1
InChIKeyNRGCJIKFNRXEMU-DAFXYXGESA-N
XLogP3.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopropanecarboxamide
CID 124862001
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94040496
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
3-indol-1-yl-N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 124862718
(3R)-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 124841348
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 86858410
(3R)-1-(1-methylbenzimidazol-2-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 95849384
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94042531
N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide
CID 124864692
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 127253061
1-methyl-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)indole-3-carbohydrazide
CID 134034978
(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52508766

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 91639325) is N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CSCC[C@H](NC(=O)C1CCCN(c2ncccn2)C1)c1nc2ccccc2n1C.
What is the InChIKey of N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is NRGCJIKFNRXEMU-DAFXYXGESA-N. The full InChI is InChI=1S/C22H28N6OS/c1-27-19-9-4-3-8-17(19)25-20(27)18(10-14-30-2)26-21(29)16-7-5-13-28(15-16)22-23-11-6-12-24-22/h3-4,6,8-9,11-12,16,18H,5,7,10,13-15H2,1-2H3,(H,26,29)/t16?,18-/m0/s1.
What are the key properties of N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 91639325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).