2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C17H24N4OS — CID 78769650

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC(SCC(=O)N1CCCN(C)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N4OS/c1-13(17-18-14-6-3-4-7-15(14)19-17)23-12-16(22)21-9-5-8-20(2)10-11-21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,19)
InChIKeyBRCIXIKWJZVAHZ-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.52
Rot. Bonds4

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 78769650) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID78769650
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCC(SCC(=O)N1CCCN(C)CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N4OS/c1-13(17-18-14-6-3-4-7-15(14)19-17)23-12-16(22)21-9-5-8-20(2)10-11-21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,19)
InChIKeyBRCIXIKWJZVAHZ-UHFFFAOYSA-N
XLogP2.52
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759996
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110887571
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 112769978
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543817
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
(3S,4S)-1-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112540
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971206
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539486
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 118767536
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 78769650) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CC(SCC(=O)N1CCCN(C)CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is BRCIXIKWJZVAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13(17-18-14-6-3-4-7-15(14)19-17)23-12-16(22)21-9-5-8-20(2)10-11-21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 332.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 78769650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).