5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride

C34H33Cl3N4OS — CID 126616404

IUPAC5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride
SMILESCl.NC(=O)c1csc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1
InChIInChI=1S/C34H32Cl2N4OS.ClH/c35-26-8-3-21(4-9-26)32(22-5-10-27(36)11-6-22)24-7-12-30-31(18-24)40(34(38-30)23-1-2-23)28-13-15-39(16-14-28)19-29-17-25(20-42-29)33(37)41;/h3-12,17-18,20,23,28,32H,1-2,13-16,19H2,(H2,37,41);1H
InChIKeyFDSVANUBURAPNW-UHFFFAOYSA-N
MW652.09 g/mol
LogP8.82
Rot. Bonds8

About 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride

5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride (PubChem CID 126616404) has the molecular formula C34H33Cl3N4OS and a molecular weight of 652.09 g/mol. Its IUPAC name is 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride
PubChem CID126616404
Molecular FormulaC34H33Cl3N4OS
Molecular Weight652.09 g/mol
Exact Mass650.14
IUPAC Name5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride
SMILESCl.NC(=O)c1csc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1
InChIInChI=1S/C34H32Cl2N4OS.ClH/c35-26-8-3-21(4-9-26)32(22-5-10-27(36)11-6-22)24-7-12-30-31(18-24)40(34(38-30)23-1-2-23)28-13-15-39(16-14-28)19-29-17-25(20-42-29)33(37)41;/h3-12,17-18,20,23,28,32H,1-2,13-16,19H2,(H2,37,41);1H
InChIKeyFDSVANUBURAPNW-UHFFFAOYSA-N
XLogP8.82
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.09
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride (CID 126616404) is 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride is Cl.NC(=O)c1csc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1.
What is the InChIKey of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride?
The InChIKey is FDSVANUBURAPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4OS.ClH/c35-26-8-3-21(4-9-26)32(22-5-10-27(36)11-6-22)24-7-12-30-31(18-24)40(34(38-30)23-1-2-23)28-13-15-39(16-14-28)19-29-17-25(20-42-29)33(37)41;/h3-12,17-18,20,23,28,32H,1-2,13-16,19H2,(H2,37,41);1H.
What are the key properties of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride?
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride has a molecular weight of 652.09 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 126616404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).