1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one

C18H26N4O3S — CID 47068807

IUPAC1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)CCn2cnc3ccccc32)CC1
InChIInChI=1S/C18H26N4O3S/c1-2-6-18(23)20-9-5-10-22(12-11-20)26(24,25)14-13-21-15-19-16-7-3-4-8-17(16)21/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyBNXZJVWRXFGPEM-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.70
Rot. Bonds6

About 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one

1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 47068807) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID47068807
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)CCn2cnc3ccccc32)CC1
InChIInChI=1S/C18H26N4O3S/c1-2-6-18(23)20-9-5-10-22(12-11-20)26(24,25)14-13-21-15-19-16-7-3-4-8-17(16)21/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyBNXZJVWRXFGPEM-UHFFFAOYSA-N
XLogP1.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3R)-3-methylpiperidin-1-yl]sulfonylethyl]benzimidazole
CID 41421069
methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate
CID 41421126
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
N-[2-(benzimidazol-1-yl)ethyl]butanamide
CID 47404733
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
3-(benzimidazol-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708470
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70718778
2-(benzimidazol-1-yl)ethanesulfonyl fluoride
CID 4107358

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one (CID 47068807) is 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)CCn2cnc3ccccc32)CC1.
What is the InChIKey of 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is BNXZJVWRXFGPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-2-6-18(23)20-9-5-10-22(12-11-20)26(24,25)14-13-21-15-19-16-7-3-4-8-17(16)21/h3-4,7-8,15H,2,5-6,9-14H2,1H3.
What are the key properties of 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 378.50 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 47068807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).