2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride

C20H24Cl2N4OS — CID 119511812

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H22N4OS.2ClH/c25-19(22-12-15-7-5-11-21-15)16-8-2-1-6-14(16)13-26-20-23-17-9-3-4-10-18(17)24-20;;/h1-4,6,8-10,15,21H,5,7,11-13H2,(H,22,25)(H,23,24);2*1H
InChIKeyCJKLIDQVDOATCP-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.18
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride

2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride (PubChem CID 119511812) has the molecular formula C20H24Cl2N4OS and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
PubChem CID119511812
Molecular FormulaC20H24Cl2N4OS
Molecular Weight439.41 g/mol
Exact Mass438.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCCN1)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H22N4OS.2ClH/c25-19(22-12-15-7-5-11-21-15)16-8-2-1-6-14(16)13-26-20-23-17-9-3-4-10-18(17)24-20;;/h1-4,6,8-10,15,21H,5,7,11-13H2,(H,22,25)(H,23,24);2*1H
InChIKeyCJKLIDQVDOATCP-UHFFFAOYSA-N
XLogP4.18
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride (CID 119511812) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCC1CCCN1)c1ccccc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
The InChIKey is CJKLIDQVDOATCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.2ClH/c25-19(22-12-15-7-5-11-21-15)16-8-2-1-6-14(16)13-26-20-23-17-9-3-4-10-18(17)24-20;;/h1-4,6,8-10,15,21H,5,7,11-13H2,(H,22,25)(H,23,24);2*1H.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride has a molecular weight of 439.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119511812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).