(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H48ClN5O5S — CID 134463943

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134463943) has the molecular formula C41H48ClN5O5S and a molecular weight of 758.39 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134463943
• Molecular Formula: C41H48ClN5O5S
• Molecular Weight: 758.39 g/mol
• Exact Mass: 757.31
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H48ClN5O5S/c1-23-19-30-36(33(24-9-12-27(42)13-10-24)32(23)35(38(48)49)51-40(2,3)4)53-37(43-30)26-11-14-31-29(20-26)34(44-45(31)8)25-15-17-46(18-16-25)28-21-47(22-28)39(50)52-41(5,6)7/h9-14,19-20,25,28,35H,15-18,21-22H2,1-8H3,(H,48,49)/t35-/m0/s1
• InChIKey: KDVDQCMXXYDPAU-DHUJRADRSA-N
• XLogP: 9.22
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.39
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134463943) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is KDVDQCMXXYDPAU-DHUJRADRSA-N. The full InChI is InChI=1S/C41H48ClN5O5S/c1-23-19-30-36(33(24-9-12-27(42)13-10-24)32(23)35(38(48)49)51-40(2,3)4)53-37(43-30)26-11-14-31-29(20-26)34(44-45(31)8)25-15-17-46(18-16-25)28-21-47(22-28)39(50)52-41(5,6)7/h9-14,19-20,25,28,35H,15-18,21-22H2,1-8H3,(H,48,49)/t35-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 758.39 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134463943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).