1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one

C22H32N4O3S — CID 27658996

IUPAC1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
SMILESCn1c(CCC(=O)N2CCCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H32N4O3S/c1-24-20-10-9-18(30(28,29)26-15-7-4-8-16-26)17-19(20)23-21(24)11-12-22(27)25-13-5-2-3-6-14-25/h9-10,17H,2-8,11-16H2,1H3
InChIKeyQGSOWJNHRUOBSR-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.08
Rot. Bonds5

About 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one

1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one (PubChem CID 27658996) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
PubChem CID27658996
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
SMILESCn1c(CCC(=O)N2CCCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C22H32N4O3S/c1-24-20-10-9-18(30(28,29)26-15-7-4-8-16-26)17-19(20)23-21(24)11-12-22(27)25-13-5-2-3-6-14-25/h9-10,17H,2-8,11-16H2,1H3
InChIKeyQGSOWJNHRUOBSR-UHFFFAOYSA-N
XLogP3.08
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313
ethyl 1-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 27554834
N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-propan-2-ylpropanamide
CID 78843860
N-butan-2-yl-N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 56684354
N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 70708631
N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369220
N-methyl-N-[(4-methylphenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 38046514
N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 4881682
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42369093
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 43005992
N-(2-fluoro-5-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 30279700

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one (CID 27658996) is 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one is Cn1c(CCC(=O)N2CCCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The InChIKey is QGSOWJNHRUOBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-24-20-10-9-18(30(28,29)26-15-7-4-8-16-26)17-19(20)23-21(24)11-12-22(27)25-13-5-2-3-6-14-25/h9-10,17H,2-8,11-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one has a molecular weight of 432.59 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 27658996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).