4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide

C36H35N7O3S — CID 23522845

IUPAC4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2ccc(C(C)=O)s2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H35N7O3S/c1-3-37-36(45)25-11-15-29(33-18-17-32(47-33)22(2)44)26(19-25)21-46-28-13-9-23(10-14-28)35-38-30-20-24(34-39-41-42-40-34)12-16-31(30)43(35)27-7-5-4-6-8-27/h9-20,27H,3-8,21H2,1-2H3,(H,37,45)(H,39,40,41,42)
InChIKeyCNHRZZPGFXSXTO-UHFFFAOYSA-N
MW645.79 g/mol
LogP7.65
Rot. Bonds10

About 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide

4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide (PubChem CID 23522845) has the molecular formula C36H35N7O3S and a molecular weight of 645.79 g/mol. Its IUPAC name is 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide
PubChem CID23522845
Molecular FormulaC36H35N7O3S
Molecular Weight645.79 g/mol
Exact Mass645.25
IUPAC Name4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2ccc(C(C)=O)s2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H35N7O3S/c1-3-37-36(45)25-11-15-29(33-18-17-32(47-33)22(2)44)26(19-25)21-46-28-13-9-23(10-14-28)35-38-30-20-24(34-39-41-42-40-34)12-16-31(30)43(35)27-7-5-4-6-8-27/h9-20,27H,3-8,21H2,1-2H3,(H,37,45)(H,39,40,41,42)
InChIKeyCNHRZZPGFXSXTO-UHFFFAOYSA-N
XLogP7.65
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910493
N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910494
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910495
N-[(2-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70686409
N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70688502
N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127026027
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127029204
N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127036868
N-(3-amino-3-oxo-propyl)-4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
CID 6483232
[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-yl-methanone
CID 6483250
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-(3-hydroxypropyl)benzamide
CID 6483251
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide
CID 6483252

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?
The IUPAC name of 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide (CID 23522845) is 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2ccc(C(C)=O)s2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?
The InChIKey is CNHRZZPGFXSXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O3S/c1-3-37-36(45)25-11-15-29(33-18-17-32(47-33)22(2)44)26(19-25)21-46-28-13-9-23(10-14-28)35-38-30-20-24(34-39-41-42-40-34)12-16-31(30)43(35)27-7-5-4-6-8-27/h9-20,27H,3-8,21H2,1-2H3,(H,37,45)(H,39,40,41,42).
What are the key properties of 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide?
4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide has a molecular weight of 645.79 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-ethylbenzamide is sourced from PubChem (CID 23522845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).