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

C33H36N4O2S — CID 58217221

IUPACmethyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2C1CCCCCCC1
InChIInChI=1S/C33H36N4O2S/c1-39-32(38)24-19-20-29-28(22-24)35-31(37(29)25-15-8-3-2-4-9-16-25)26-17-10-18-27-30(26)40-33(36-27)34-21-11-14-23-12-6-5-7-13-23/h5-7,10,12-13,17-20,22,25H,2-4,8-9,11,14-16,21H2,1H3,(H,34,36)
InChIKeyWVYXLTBXPMKHPV-UHFFFAOYSA-N
MW552.74 g/mol
LogP8.43
Rot. Bonds8

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

methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217221) has the molecular formula C33H36N4O2S and a molecular weight of 552.74 g/mol. Its IUPAC name is methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217221
Molecular FormulaC33H36N4O2S
Molecular Weight552.74 g/mol
Exact Mass552.26
IUPAC Namemethyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2C1CCCCCCC1
InChIInChI=1S/C33H36N4O2S/c1-39-32(38)24-19-20-29-28(22-24)35-31(37(29)25-15-8-3-2-4-9-16-25)26-17-10-18-27-30(26)40-33(36-27)34-21-11-14-23-12-6-5-7-13-23/h5-7,10,12-13,17-20,22,25H,2-4,8-9,11,14-16,21H2,1H3,(H,34,36)
InChIKeyWVYXLTBXPMKHPV-UHFFFAOYSA-N
XLogP8.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217221) is methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2C1CCCCCCC1.
What is the InChIKey of methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is WVYXLTBXPMKHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2S/c1-39-32(38)24-19-20-29-28(22-24)35-31(37(29)25-15-8-3-2-4-9-16-25)26-17-10-18-27-30(26)40-33(36-27)34-21-11-14-23-12-6-5-7-13-23/h5-7,10,12-13,17-20,22,25H,2-4,8-9,11,14-16,21H2,1H3,(H,34,36).
What are the key properties of methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 552.74 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclooctyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).