(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H39ClN4O5S — CID 134463941

About (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134463941) has the molecular formula C36H39ClN4O5S and a molecular weight of 675.25 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134463941
• Molecular Formula: C36H39ClN4O5S
• Molecular Weight: 675.25 g/mol
• Exact Mass: 674.23
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCOC(=O)N1CCC(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1
• InChI: InChI=1S/C36H39ClN4O5S/c1-7-45-35(44)41-16-14-22(15-17-41)30-25-19-23(10-13-27(25)40(6)39-30)33-38-26-18-20(2)28(31(34(42)43)46-36(3,4)5)29(32(26)47-33)21-8-11-24(37)12-9-21/h8-13,18-19,22,31H,7,14-17H2,1-6H3,(H,42,43)/t31-/m0/s1
• InChIKey: CYVZJTLEUBYDJL-HKBQPEDESA-N
• XLogP: 8.76
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.25
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134463941) is (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOC(=O)N1CCC(c2nn(C)c3ccc(-c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cc23)CC1.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CYVZJTLEUBYDJL-HKBQPEDESA-N. The full InChI is InChI=1S/C36H39ClN4O5S/c1-7-45-35(44)41-16-14-22(15-17-41)30-25-19-23(10-13-27(25)40(6)39-30)33-38-26-18-20(2)28(31(34(42)43)46-36(3,4)5)29(32(26)47-33)21-8-11-24(37)12-9-21/h8-13,18-19,22,31H,7,14-17H2,1-6H3,(H,42,43)/t31-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 675.25 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-ethoxycarbonylpiperidin-4-yl)-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134463941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).