2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride

C67H90ClN15O4S4 — CID 159227355

IUPAC2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCCCCCCCSCc1nc2c(C(N)=O)cccc2[nH]1.CCCCNCCSCc1nc2c(C(N)=O)cccc2[nH]1.Cl.NC(=O)c1cccc2[nH]c(CSCCN3CCCCC3)nc12.NC(=O)c1cccc2[nH]c(CSCCN3CCc4ccccc4C3)nc12
InChIInChI=1S/C20H22N4OS.C16H22N4OS.C16H23N3OS.C15H22N4OS.ClH/c21-20(25)16-6-3-7-17-19(16)23-18(22-17)13-26-11-10-24-9-8-14-4-1-2-5-15(14)12-24;17-16(21)12-5-4-6-13-15(12)19-14(18-13)11-22-10-9-20-7-2-1-3-8-20;1-2-3-4-5-6-10-21-11-14-18-13-9-7-8-12(16(17)20)15(13)19-14;1-2-3-7-17-8-9-21-10-13-18-12-6-4-5-11(15(16)20)14(12)19-13;/h1-7H,8-13H2,(H2,21,25)(H,22,23);4-6H,1-3,7-11H2,(H2,17,21)(H,18,19);7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19);4-6,17H,2-3,7-10H2,1H3,(H2,16,20)(H,18,19);1H
InChIKeyQZLZIRCJNKSOEQ-UHFFFAOYSA-N
MW1333.28 g/mol
LogP11.91
Rot. Bonds30

About 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride

2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 159227355) has the molecular formula C67H90ClN15O4S4 and a molecular weight of 1333.28 g/mol. Its IUPAC name is 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride
PubChem CID159227355
Molecular FormulaC67H90ClN15O4S4
Molecular Weight1333.28 g/mol
Exact Mass1331.59
IUPAC Name2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCCCCCCCSCc1nc2c(C(N)=O)cccc2[nH]1.CCCCNCCSCc1nc2c(C(N)=O)cccc2[nH]1.Cl.NC(=O)c1cccc2[nH]c(CSCCN3CCCCC3)nc12.NC(=O)c1cccc2[nH]c(CSCCN3CCc4ccccc4C3)nc12
InChIInChI=1S/C20H22N4OS.C16H22N4OS.C16H23N3OS.C15H22N4OS.ClH/c21-20(25)16-6-3-7-17-19(16)23-18(22-17)13-26-11-10-24-9-8-14-4-1-2-5-15(14)12-24;17-16(21)12-5-4-6-13-15(12)19-14(18-13)11-22-10-9-20-7-2-1-3-8-20;1-2-3-4-5-6-10-21-11-14-18-13-9-7-8-12(16(17)20)15(13)19-14;1-2-3-7-17-8-9-21-10-13-18-12-6-4-5-11(15(16)20)14(12)19-13;/h1-7H,8-13H2,(H2,21,25)(H,22,23);4-6H,1-3,7-11H2,(H2,17,21)(H,18,19);7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19);4-6,17H,2-3,7-10H2,1H3,(H2,16,20)(H,18,19);1H
InChIKeyQZLZIRCJNKSOEQ-UHFFFAOYSA-N
XLogP11.91
TPSA305.59 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.28
LogP ≤ 511.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[2-[[3-[4-[3-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-3-oxopropyl]piperazin-1-yl]propanoylamino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156020974
N-[3-(dimethylamino)propyl]-2-[2-[[4-[4-[4-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-4-oxobutyl]piperazin-1-yl]butanoylamino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156021008
N-[3-(dimethylamino)propyl]-2-[2-[[5-[4-[5-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-5-oxopentyl]piperazin-1-yl]pentanoylamino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156022106
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide
CID 10338921
2-(2-methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide;2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
CID 69470399
2-[1-[2-[[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-propan-2-ylcarbamoyl]-3-chloro-1-benzothiophen-4-yl]-2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-N-(2-methylpropyl)-1H-benzimidazole-4-carboxamide
CID 88022682
2-[4-[[2-(1H-indol-2-yl)ethyl-methylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 91064919
2-Methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
CID 118240489
2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 118240634
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[[1-[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]piperidin-2-yl]methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138648942
N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138648960
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propyl-methylamino]propyl]benzamide
CID 138648969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride (CID 159227355) is 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride is CCCCCCCSCc1nc2c(C(N)=O)cccc2[nH]1.CCCCNCCSCc1nc2c(C(N)=O)cccc2[nH]1.Cl.NC(=O)c1cccc2[nH]c(CSCCN3CCCCC3)nc12.NC(=O)c1cccc2[nH]c(CSCCN3CCc4ccccc4C3)nc12.
What is the InChIKey of 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride?
The InChIKey is QZLZIRCJNKSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.C16H22N4OS.C16H23N3OS.C15H22N4OS.ClH/c21-20(25)16-6-3-7-17-19(16)23-18(22-17)13-26-11-10-24-9-8-14-4-1-2-5-15(14)12-24;17-16(21)12-5-4-6-13-15(12)19-14(18-13)11-22-10-9-20-7-2-1-3-8-20;1-2-3-4-5-6-10-21-11-14-18-13-9-7-8-12(16(17)20)15(13)19-14;1-2-3-7-17-8-9-21-10-13-18-12-6-4-5-11(15(16)20)14(12)19-13;/h1-7H,8-13H2,(H2,21,25)(H,22,23);4-6H,1-3,7-11H2,(H2,17,21)(H,18,19);7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19);4-6,17H,2-3,7-10H2,1H3,(H2,16,20)(H,18,19);1H.
What are the key properties of 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride?
2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 1333.28 g/mol, XLogP of 11.91, 30 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-(2-piperidin-1-ylethylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 159227355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).