cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C34H36N4O3S — CID 86281263

IUPACcis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C34H36N4O3S/c39-34(40)27-9-3-2-8-26(27)33-36-29-20-25(41-22-32-35-28-10-4-5-11-31(28)42-32)16-17-30(29)38(33)21-23-12-14-24(15-13-23)37-18-6-1-7-19-37/h4-5,10-17,20,26-27H,1-3,6-9,18-19,21-22H2,(H,39,40)/t26-,27+/m0/s1
InChIKeyONMWMWRKFGRSIS-RRPNLBNLSA-N
MW580.75 g/mol
LogP7.62
Rot. Bonds8

About cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86281263) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86281263
Molecular FormulaC34H36N4O3S
Molecular Weight580.75 g/mol
Exact Mass580.25
IUPAC Namecis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C34H36N4O3S/c39-34(40)27-9-3-2-8-26(27)33-36-29-20-25(41-22-32-35-28-10-4-5-11-31(28)42-32)16-17-30(29)38(33)21-23-12-14-24(15-13-23)37-18-6-1-7-19-37/h4-5,10-17,20,26-27H,1-3,6-9,18-19,21-22H2,(H,39,40)/t26-,27+/m0/s1
InChIKeyONMWMWRKFGRSIS-RRPNLBNLSA-N
XLogP7.62
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86281263) is cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@H]1c1nc2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ONMWMWRKFGRSIS-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H36N4O3S/c39-34(40)27-9-3-2-8-26(27)33-36-29-20-25(41-22-32-35-28-10-4-5-11-31(28)42-32)16-17-30(29)38(33)21-23-12-14-24(15-13-23)37-18-6-1-7-19-37/h4-5,10-17,20,26-27H,1-3,6-9,18-19,21-22H2,(H,39,40)/t26-,27+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 580.75 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86281263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).