2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone

C22H30N4O2S — CID 3224716

IUPAC2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2n1CC(=O)N1CCCCC1)N1CCCCCC1
InChIInChI=1S/C22H30N4O2S/c27-20(24-12-8-3-9-13-24)16-26-19-11-5-4-10-18(19)23-22(26)29-17-21(28)25-14-6-1-2-7-15-25/h4-5,10-11H,1-3,6-9,12-17H2
InChIKeyRXDRQLPEQPEAIN-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone

2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 3224716) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID3224716
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2n1CC(=O)N1CCCCC1)N1CCCCCC1
InChIInChI=1S/C22H30N4O2S/c27-20(24-12-8-3-9-13-24)16-26-19-11-5-4-10-18(19)23-22(26)29-17-21(28)25-14-6-1-2-7-15-25/h4-5,10-11H,1-3,6-9,12-17H2
InChIKeyRXDRQLPEQPEAIN-UHFFFAOYSA-N
XLogP3.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 51686464
2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 3224778
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone (CID 3224716) is 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone is O=C(CSc1nc2ccccc2n1CC(=O)N1CCCCC1)N1CCCCCC1.
What is the InChIKey of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is RXDRQLPEQPEAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c27-20(24-12-8-3-9-13-24)16-26-19-11-5-4-10-18(19)23-22(26)29-17-21(28)25-14-6-1-2-7-15-25/h4-5,10-11H,1-3,6-9,12-17H2.
What are the key properties of 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone?
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 414.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 3224716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).