2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C15H20N4OS — CID 115979905

IUPAC2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C15H20N4OS/c1-10-4-2-3-7-19(10)14(20)9-21-15-17-12-6-5-11(16)8-13(12)18-15/h5-6,8,10H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyFBPVUNVOBYJXBN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.64
Rot. Bonds3

About 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 115979905) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID115979905
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C15H20N4OS/c1-10-4-2-3-7-19(10)14(20)9-21-15-17-12-6-5-11(16)8-13(12)18-15/h5-6,8,10H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyFBPVUNVOBYJXBN-UHFFFAOYSA-N
XLogP2.64
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 20887458
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9198117
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7624451
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2650081
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7571457
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488104
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4809879
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
CID 115979954
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171564

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 115979905) is 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is FBPVUNVOBYJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-10-4-2-3-7-19(10)14(20)9-21-15-17-12-6-5-11(16)8-13(12)18-15/h5-6,8,10H,2-4,7,9,16H2,1H3,(H,17,18).
What are the key properties of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 304.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 115979905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).