N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide

C34H30ClN5OS — CID 134083588

IUPACN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide
SMILESCCCSc1ccc2c(c1)nc(C(Cc1ccccc1)NC(=O)c1ccc3nccnc3c1)n2Cc1cccc(Cl)c1
InChIInChI=1S/C34H30ClN5OS/c1-2-17-42-27-12-14-32-30(21-27)38-33(40(32)22-24-9-6-10-26(35)18-24)31(19-23-7-4-3-5-8-23)39-34(41)25-11-13-28-29(20-25)37-16-15-36-28/h3-16,18,20-21,31H,2,17,19,22H2,1H3,(H,39,41)
InChIKeyLGCPFPHHVGBVAG-UHFFFAOYSA-N
MW592.17 g/mol
LogP7.90
Rot. Bonds10

About N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide

N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide (PubChem CID 134083588) has the molecular formula C34H30ClN5OS and a molecular weight of 592.17 g/mol. Its IUPAC name is N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide
PubChem CID134083588
Molecular FormulaC34H30ClN5OS
Molecular Weight592.17 g/mol
Exact Mass591.19
IUPAC NameN-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide
SMILESCCCSc1ccc2c(c1)nc(C(Cc1ccccc1)NC(=O)c1ccc3nccnc3c1)n2Cc1cccc(Cl)c1
InChIInChI=1S/C34H30ClN5OS/c1-2-17-42-27-12-14-32-30(21-27)38-33(40(32)22-24-9-6-10-26(35)18-24)31(19-23-7-4-3-5-8-23)39-34(41)25-11-13-28-29(20-25)37-16-15-36-28/h3-16,18,20-21,31H,2,17,19,22H2,1H3,(H,39,41)
InChIKeyLGCPFPHHVGBVAG-UHFFFAOYSA-N
XLogP7.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.17
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]-4-methoxybenzamide
CID 134083587
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 134083577
N-[1-(1-butyl-5-propylsulfanylbenzimidazol-2-yl)-2-phenylethyl]pyridine-2-carboxamide
CID 134083552
N-[1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-phenylethyl]benzamide
CID 3739139
1-[(3-chlorophenyl)methyl]-2-cyclopentyl-6-propylsulfanylbenzimidazole
CID 134084077
N-[1-[1-(2-hydroxyethyl)benzimidazol-2-yl]-2-phenylethyl]benzamide
CID 4738031
N-[1-[1-[(3-chlorophenyl)methyl]-6-methoxybenzimidazol-2-yl]-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 134083522
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
1-[(3-chlorophenyl)methyl]-2-(naphthalen-2-yloxymethyl)-N-(2-phenylethyl)benzimidazole-5-carboxamide
CID 134126984

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide?
The IUPAC name of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide (CID 134083588) is N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide.
What is the SMILES notation for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide?
The canonical SMILES for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide is CCCSc1ccc2c(c1)nc(C(Cc1ccccc1)NC(=O)c1ccc3nccnc3c1)n2Cc1cccc(Cl)c1.
What is the InChIKey of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide?
The InChIKey is LGCPFPHHVGBVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5OS/c1-2-17-42-27-12-14-32-30(21-27)38-33(40(32)22-24-9-6-10-26(35)18-24)31(19-23-7-4-3-5-8-23)39-34(41)25-11-13-28-29(20-25)37-16-15-36-28/h3-16,18,20-21,31H,2,17,19,22H2,1H3,(H,39,41).
What are the key properties of N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide?
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide has a molecular weight of 592.17 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]-2-phenylethyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 134083588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).