5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole

C39H33N7S — CID 174476675

IUPAC5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole
SMILESCCCc1nc2c(C)cc(-c3nc4cc(Cc5ccccc5)ccc4s3)cc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C39H33N7S/c1-3-10-36-41-37-25(2)19-30(39-40-33-22-27(16-18-35(33)47-39)20-26-11-6-4-7-12-26)23-34(37)46(36)24-28-15-17-31(29-13-8-5-9-14-29)32(21-28)38-42-44-45-43-38/h4-9,11-19,21-23H,3,10,20,24H2,1-2H3,(H,42,43,44,45)
InChIKeyIAINPIXOKVQFNN-UHFFFAOYSA-N
MW631.81 g/mol
LogP9.06
Rot. Bonds9

About 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole

5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole (PubChem CID 174476675) has the molecular formula C39H33N7S and a molecular weight of 631.81 g/mol. Its IUPAC name is 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole
PubChem CID174476675
Molecular FormulaC39H33N7S
Molecular Weight631.81 g/mol
Exact Mass631.25
IUPAC Name5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole
SMILESCCCc1nc2c(C)cc(-c3nc4cc(Cc5ccccc5)ccc4s3)cc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C39H33N7S/c1-3-10-36-41-37-25(2)19-30(39-40-33-22-27(16-18-35(33)47-39)20-26-11-6-4-7-12-26)23-34(37)46(36)24-28-15-17-31(29-13-8-5-9-14-29)32(21-28)38-42-44-45-43-38/h4-9,11-19,21-23H,3,10,20,24H2,1-2H3,(H,42,43,44,45)
InChIKeyIAINPIXOKVQFNN-UHFFFAOYSA-N
XLogP9.06
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-propyl-6-pyridin-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10480536
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 67593224
2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 54237779
6-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
CID 57133212
7-methyl-N-[(2S)-2-phenylpropyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carbothioamide
CID 127034739
7-methyl-N-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127028930
methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate
CID 54504396
4-methyl-2-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]benzimidazole
CID 19383087
phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate
CID 131719416
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22418019

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole (CID 174476675) is 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole is CCCc1nc2c(C)cc(-c3nc4cc(Cc5ccccc5)ccc4s3)cc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole?
The InChIKey is IAINPIXOKVQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N7S/c1-3-10-36-41-37-25(2)19-30(39-40-33-22-27(16-18-35(33)47-39)20-26-11-6-4-7-12-26)23-34(37)46(36)24-28-15-17-31(29-13-8-5-9-14-29)32(21-28)38-42-44-45-43-38/h4-9,11-19,21-23H,3,10,20,24H2,1-2H3,(H,42,43,44,45).
What are the key properties of 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole?
5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole has a molecular weight of 631.81 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[7-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylbenzimidazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 174476675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).