2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C35H32N4O4S — CID 90414282

IUPAC2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1
InChIInChI=1S/C35H32N4O4S/c1-42-32-17-14-24(19-36-32)23-12-10-22(11-13-23)20-39-30-16-15-25(43-21-33-37-28-8-4-5-9-31(28)44-33)18-29(30)38-34(39)26-6-2-3-7-27(26)35(40)41/h4-5,8-19,26-27H,2-3,6-7,20-21H2,1H3,(H,40,41)
InChIKeyCKTRIHBHQJSVJA-UHFFFAOYSA-N
MW604.73 g/mol
LogP7.70
Rot. Bonds9

About 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90414282) has the molecular formula C35H32N4O4S and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90414282
Molecular FormulaC35H32N4O4S
Molecular Weight604.73 g/mol
Exact Mass604.21
IUPAC Name2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1
InChIInChI=1S/C35H32N4O4S/c1-42-32-17-14-24(19-36-32)23-12-10-22(11-13-23)20-39-30-16-15-25(43-21-33-37-28-8-4-5-9-31(28)44-33)18-29(30)38-34(39)26-6-2-3-7-27(26)35(40)41/h4-5,8-19,26-27H,2-3,6-7,20-21H2,1H3,(H,40,41)
InChIKeyCKTRIHBHQJSVJA-UHFFFAOYSA-N
XLogP7.70
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90414282) is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(Cn3c(C4CCCCC4C(=O)O)nc4cc(OCc5nc6ccccc6s5)ccc43)cc2)cn1.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CKTRIHBHQJSVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4S/c1-42-32-17-14-24(19-36-32)23-12-10-22(11-13-23)20-39-30-16-15-25(43-21-33-37-28-8-4-5-9-31(28)44-33)18-29(30)38-34(39)26-6-2-3-7-27(26)35(40)41/h4-5,8-19,26-27H,2-3,6-7,20-21H2,1H3,(H,40,41).
What are the key properties of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 604.73 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90414282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).