2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid

C29H28ClN5O2S — CID 74975292

About 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid

2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid (PubChem CID 74975292) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid
• PubChem CID: 74975292
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid
• SMILES: O=C(O)C(Cc1nnc2cc(-c3ccc(Nc4nc5ccc(Cl)cc5s4)cc3)ccn12)CC1CCCCC1
• InChI: InChI=1S/C29H28ClN5O2S/c30-22-8-11-24-25(17-22)38-29(32-24)31-23-9-6-19(7-10-23)20-12-13-35-26(15-20)33-34-27(35)16-21(28(36)37)14-18-4-2-1-3-5-18/h6-13,15,17-18,21H,1-5,14,16H2,(H,31,32)(H,36,37)
• InChIKey: PXDBQWCUGCAPRZ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 92.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid?

The IUPAC name of 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid (CID 74975292) is 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid.

What is the SMILES notation for 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid?

The canonical SMILES for 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid is O=C(O)C(Cc1nnc2cc(-c3ccc(Nc4nc5ccc(Cl)cc5s4)cc3)ccn12)CC1CCCCC1.

What is the InChIKey of 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid?

The InChIKey is PXDBQWCUGCAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c30-22-8-11-24-25(17-22)38-29(32-24)31-23-9-6-19(7-10-23)20-12-13-35-26(15-20)33-34-27(35)16-21(28(36)37)14-18-4-2-1-3-5-18/h6-13,15,17-18,21H,1-5,14,16H2,(H,31,32)(H,36,37).

What are the key properties of 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid?

2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid has a molecular weight of 546.10 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 74975292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).