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

C37H41ClN4O4S — CID 134399687

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN([C@H]5CCOC5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H41ClN4O4S/c1-21-18-28-34(31(22-6-9-25(38)10-7-22)30(21)33(36(43)44)46-37(2,3)4)47-35(39-28)24-8-11-29-27(19-24)32(40-41(29)5)23-12-15-42(16-13-23)26-14-17-45-20-26/h6-11,18-19,23,26,33H,12-17,20H2,1-5H3,(H,43,44)/t26-,33-/m0/s1
InChIKeyOVARTEORFVEALX-UBOZLPQGSA-N
MW673.28 g/mol
LogP8.39
Rot. Bonds7

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399687) has the molecular formula C37H41ClN4O4S and a molecular weight of 673.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399687
Molecular FormulaC37H41ClN4O4S
Molecular Weight673.28 g/mol
Exact Mass672.25
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccc4c(c3)c(C3CCN([C@H]5CCOC5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H41ClN4O4S/c1-21-18-28-34(31(22-6-9-25(38)10-7-22)30(21)33(36(43)44)46-37(2,3)4)47-35(39-28)24-8-11-29-27(19-24)32(40-41(29)5)23-12-15-42(16-13-23)26-14-17-45-20-26/h6-11,18-19,23,26,33H,12-17,20H2,1-5H3,(H,43,44)/t26-,33-/m0/s1
InChIKeyOVARTEORFVEALX-UBOZLPQGSA-N
XLogP8.39
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.28
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-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-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399687) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-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-[(3S)-oxolan-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-[(3S)-oxolan-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([C@H]5CCOC5)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-[(3S)-oxolan-3-yl]piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OVARTEORFVEALX-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H41ClN4O4S/c1-21-18-28-34(31(22-6-9-25(38)10-7-22)30(21)33(36(43)44)46-37(2,3)4)47-35(39-28)24-8-11-29-27(19-24)32(40-41(29)5)23-12-15-42(16-13-23)26-14-17-45-20-26/h6-11,18-19,23,26,33H,12-17,20H2,1-5H3,(H,43,44)/t26-,33-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-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-[(3S)-oxolan-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 673.28 g/mol, XLogP of 8.39, 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)-5-methyl-2-[1-methyl-3-[1-[(3S)-oxolan-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 134399687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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