4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide

C19H23N5OS — CID 118725853

IUPAC4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCSc1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIInChI=1S/C19H23N5OS/c1-26-14-12-16(20-13-14)18(25)22-19-21-15-6-2-3-7-17(15)24(19)11-10-23-8-4-5-9-23/h2-3,6-7,12-13,20H,4-5,8-11H2,1H3,(H,21,22,25)
InChIKeyAYSIOQRTCLFLJW-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.43
Rot. Bonds6

About 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide

4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118725853) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID118725853
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCSc1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIInChI=1S/C19H23N5OS/c1-26-14-12-16(20-13-14)18(25)22-19-21-15-6-2-3-7-17(15)24(19)11-10-23-8-4-5-9-23/h2-3,6-7,12-13,20H,4-5,8-11H2,1H3,(H,21,22,25)
InChIKeyAYSIOQRTCLFLJW-UHFFFAOYSA-N
XLogP3.43
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide (CID 118725853) is 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide is CSc1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1.
What is the InChIKey of 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is AYSIOQRTCLFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-26-14-12-16(20-13-14)18(25)22-19-21-15-6-2-3-7-17(15)24(19)11-10-23-8-4-5-9-23/h2-3,6-7,12-13,20H,4-5,8-11H2,1H3,(H,21,22,25).
What are the key properties of 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide?
4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118725853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).