2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C21H31N5OS — CID 35952699

IUPAC2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCCn1c(=S)n(CN2CCN(CC(=O)N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C21H31N5OS/c1-2-25-18-8-4-5-9-19(18)26(21(25)28)17-23-14-12-22(13-15-23)16-20(27)24-10-6-3-7-11-24/h4-5,8-9H,2-3,6-7,10-17H2,1H3
InChIKeyWIRYINOUAYXPQR-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 35952699) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID35952699
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESCCn1c(=S)n(CN2CCN(CC(=O)N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C21H31N5OS/c1-2-25-18-8-4-5-9-19(18)26(21(25)28)17-23-14-12-22(13-15-23)16-20(27)24-10-6-3-7-11-24/h4-5,8-9H,2-3,6-7,10-17H2,1H3
InChIKeyWIRYINOUAYXPQR-UHFFFAOYSA-N
XLogP2.78
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-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

1-(1-ethyl-2-phenylindol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 17441584
N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide
CID 46443562
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
4-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16669120
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
(3R)-1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxamide
CID 94178599
1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 55464170
N-(2-ethylphenyl)-2-[4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9330856
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
N-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-N-methylbenzamide
CID 55567018
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 35952699) is 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone is CCn1c(=S)n(CN2CCN(CC(=O)N3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is WIRYINOUAYXPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-2-25-18-8-4-5-9-19(18)26(21(25)28)17-23-14-12-22(13-15-23)16-20(27)24-10-6-3-7-11-24/h4-5,8-9H,2-3,6-7,10-17H2,1H3.
What are the key properties of 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 401.58 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 35952699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).