2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride

C18H19ClN4O3S — CID 15945073

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H18N4O3S.ClH/c23-16(12-26-18-19-13-4-1-2-5-14(13)20-18)21-7-9-22(10-8-21)17(24)15-6-3-11-25-15;/h1-6,11H,7-10,12H2,(H,19,20);1H
InChIKeyBUWDZGXIFJGJSP-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.65
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride

2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 15945073) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID15945073
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H18N4O3S.ClH/c23-16(12-26-18-19-13-4-1-2-5-14(13)20-18)21-7-9-22(10-8-21)17(24)15-6-3-11-25-15;/h1-6,11H,7-10,12H2,(H,19,20);1H
InChIKeyBUWDZGXIFJGJSP-UHFFFAOYSA-N
XLogP2.65
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride (CID 15945073) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is BUWDZGXIFJGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S.ClH/c23-16(12-26-18-19-13-4-1-2-5-14(13)20-18)21-7-9-22(10-8-21)17(24)15-6-3-11-25-15;/h1-6,11H,7-10,12H2,(H,19,20);1H.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 406.90 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 15945073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).