2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride

C21H27Cl2N5OS — CID 119446640

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCNCC1)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N5OS.2ClH/c27-20(23-11-14-26-12-9-22-10-13-26)17-6-2-1-5-16(17)15-28-21-24-18-7-3-4-8-19(18)25-21;;/h1-8,22H,9-15H2,(H,23,27)(H,24,25);2*1H
InChIKeyVZZCQMSEXBXWQJ-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.33
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride

2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride (PubChem CID 119446640) has the molecular formula C21H27Cl2N5OS and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
PubChem CID119446640
Molecular FormulaC21H27Cl2N5OS
Molecular Weight468.45 g/mol
Exact Mass467.13
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCN1CCNCC1)c1ccccc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N5OS.2ClH/c27-20(23-11-14-26-12-9-22-10-13-26)17-6-2-1-5-16(17)15-28-21-24-18-7-3-4-8-19(18)25-21;;/h1-8,22H,9-15H2,(H,23,27)(H,24,25);2*1H
InChIKeyVZZCQMSEXBXWQJ-UHFFFAOYSA-N
XLogP3.33
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
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2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;trihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride (CID 119446640) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCCN1CCNCC1)c1ccccc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride?
The InChIKey is VZZCQMSEXBXWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS.2ClH/c27-20(23-11-14-26-12-9-22-10-13-26)17-6-2-1-5-16(17)15-28-21-24-18-7-3-4-8-19(18)25-21;;/h1-8,22H,9-15H2,(H,23,27)(H,24,25);2*1H.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride has a molecular weight of 468.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119446640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).