methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

C40H36N4O2S — CID 58217226

IUPACmethyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N4O2S/c1-46-39(45)31-22-23-36-35(27-31)42-38(44(36)26-24-32(29-16-7-3-8-17-29)30-18-9-4-10-19-30)33-20-11-21-34-37(33)47-40(43-34)41-25-12-15-28-13-5-2-6-14-28/h2-11,13-14,16-23,27,32H,12,15,24-26H2,1H3,(H,41,43)
InChIKeyWARKXVPFBZWSRF-UHFFFAOYSA-N
MW636.82 g/mol
LogP9.37
Rot. Bonds12

About methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217226) has the molecular formula C40H36N4O2S and a molecular weight of 636.82 g/mol. Its IUPAC name is methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217226
Molecular FormulaC40H36N4O2S
Molecular Weight636.82 g/mol
Exact Mass636.26
IUPAC Namemethyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N4O2S/c1-46-39(45)31-22-23-36-35(27-31)42-38(44(36)26-24-32(29-16-7-3-8-17-29)30-18-9-4-10-19-30)33-20-11-21-34-37(33)47-40(43-34)41-25-12-15-28-13-5-2-6-14-28/h2-11,13-14,16-23,27,32H,12,15,24-26H2,1H3,(H,41,43)
InChIKeyWARKXVPFBZWSRF-UHFFFAOYSA-N
XLogP9.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217226) is methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is WARKXVPFBZWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O2S/c1-46-39(45)31-22-23-36-35(27-31)42-38(44(36)26-24-32(29-16-7-3-8-17-29)30-18-9-4-10-19-30)33-20-11-21-34-37(33)47-40(43-34)41-25-12-15-28-13-5-2-6-14-28/h2-11,13-14,16-23,27,32H,12,15,24-26H2,1H3,(H,41,43).
What are the key properties of methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 636.82 g/mol, XLogP of 9.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).