methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

C28H32N4O3S — CID 58217263

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC3=CCCCC3)c2s1
InChIInChI=1S/C28H32N4O3S/c1-34-17-7-15-29-28-31-22-11-6-10-21(25(22)36-28)26-30-23-18-20(27(33)35-2)12-13-24(23)32(26)16-14-19-8-4-3-5-9-19/h6,8,10-13,18H,3-5,7,9,14-17H2,1-2H3,(H,29,31)
InChIKeyDITYISAGBSCBQQ-UHFFFAOYSA-N
MW504.66 g/mol
LogP6.44
Rot. Bonds10

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 58217263) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
PubChem CID58217263
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
SMILESCOCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC3=CCCCC3)c2s1
InChIInChI=1S/C28H32N4O3S/c1-34-17-7-15-29-28-31-22-11-6-10-21(25(22)36-28)26-30-23-18-20(27(33)35-2)12-13-24(23)32(26)16-14-19-8-4-3-5-9-19/h6,8,10-13,18H,3-5,7,9,14-17H2,1-2H3,(H,29,31)
InChIKeyDITYISAGBSCBQQ-UHFFFAOYSA-N
XLogP6.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 58217263) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is COCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC3=CCCCC3)c2s1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
The InChIKey is DITYISAGBSCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-34-17-7-15-29-28-31-22-11-6-10-21(25(22)36-28)26-30-23-18-20(27(33)35-2)12-13-24(23)32(26)16-14-19-8-4-3-5-9-19/h6,8,10-13,18H,3-5,7,9,14-17H2,1-2H3,(H,29,31).
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 504.66 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).