[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C25H31N5OS — CID 112799561

IUPAC[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2[nH]1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C25H31N5OS/c31-24(30-17-15-29(16-18-30)14-13-28-11-5-6-12-28)21-8-2-1-7-20(21)19-32-25-26-22-9-3-4-10-23(22)27-25/h1-4,7-10H,5-6,11-19H2,(H,26,27)
InChIKeyFKQXZZPXDZDHCQ-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.71
Rot. Bonds7

About [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112799561) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112799561
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2[nH]1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C25H31N5OS/c31-24(30-17-15-29(16-18-30)14-13-28-11-5-6-12-28)21-8-2-1-7-20(21)19-32-25-26-22-9-3-4-10-23(22)27-25/h1-4,7-10H,5-6,11-19H2,(H,26,27)
InChIKeyFKQXZZPXDZDHCQ-UHFFFAOYSA-N
XLogP3.71
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-methylacetamide
CID 78801357
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
CID 119446640
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
[4-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 55340249
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-dipropylbenzamide
CID 60520349
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
CID 78796351
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N,N-bis(prop-2-enyl)benzamide
CID 112771435
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
CID 119511812
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 55470670
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106

Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112799561) is [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is O=C(c1ccccc1CSc1nc2ccccc2[nH]1)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is FKQXZZPXDZDHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c31-24(30-17-15-29(16-18-30)14-13-28-11-5-6-12-28)21-8-2-1-7-20(21)19-32-25-26-22-9-3-4-10-23(22)27-25/h1-4,7-10H,5-6,11-19H2,(H,26,27).
What are the key properties of [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 449.62 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112799561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).