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

C36H40ClN5O4S — CID 134464099

About (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-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-[4-(3-hydroxycyclobutyl)piperazin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134464099) has the molecular formula C36H40ClN5O4S and a molecular weight of 674.27 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-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-[4-(3-hydroxycyclobutyl)piperazin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134464099
• Molecular Formula: C36H40ClN5O4S
• Molecular Weight: 674.27 g/mol
• Exact Mass: 673.25
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C5CC(O)C5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H40ClN5O4S/c1-20-16-27-32(30(21-6-9-23(37)10-7-21)29(20)31(35(44)45)46-36(2,3)4)47-34(38-27)22-8-11-28-26(17-22)33(39-40(28)5)42-14-12-41(13-15-42)24-18-25(43)19-24/h6-11,16-17,24-25,31,43H,12-15,18-19H2,1-5H3,(H,44,45)/t24?,25?,31-/m0/s1
• InChIKey: HGTKKOXSTREQJM-DKVSQIIISA-N
• XLogP: 7.06
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.27
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-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-[4-(3-hydroxycyclobutyl)piperazin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134464099) is (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-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-[4-(3-hydroxycyclobutyl)piperazin-1-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-[4-(3-hydroxycyclobutyl)piperazin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C5CC(O)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)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-yl]-1-methylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HGTKKOXSTREQJM-DKVSQIIISA-N. The full InChI is InChI=1S/C36H40ClN5O4S/c1-20-16-27-32(30(21-6-9-23(37)10-7-21)29(20)31(35(44)45)46-36(2,3)4)47-34(38-27)22-8-11-28-26(17-22)33(39-40(28)5)42-14-12-41(13-15-42)24-18-25(43)19-24/h6-11,16-17,24-25,31,43H,12-15,18-19H2,1-5H3,(H,44,45)/t24?,25?,31-/m0/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-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-[4-(3-hydroxycyclobutyl)piperazin-1-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 674.27 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-[4-(3-hydroxycyclobutyl)piperazin-1-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 134464099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).