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

C39H43ClN4O5S — CID 134464120

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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(=O)C5(C)CCCO5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H43ClN4O5S/c1-22-20-28-34(31(23-8-11-26(40)12-9-23)30(22)33(36(45)46)49-38(2,3)4)50-35(41-28)25-10-13-29-27(21-25)32(42-43(29)6)24-14-17-44(18-15-24)37(47)39(5)16-7-19-48-39/h8-13,20-21,24,33H,7,14-19H2,1-6H3,(H,45,46)/t33-,39?/m0/s1
InChIKeyPEOQXJNOSXLIST-YNWFVEANSA-N
MW715.32 g/mol
LogP8.69
Rot. Bonds7

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134464120) has the molecular formula C39H43ClN4O5S and a molecular weight of 715.32 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134464120
Molecular FormulaC39H43ClN4O5S
Molecular Weight715.32 g/mol
Exact Mass714.26
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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(=O)C5(C)CCCO5)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H43ClN4O5S/c1-22-20-28-34(31(23-8-11-26(40)12-9-23)30(22)33(36(45)46)49-38(2,3)4)50-35(41-28)25-10-13-29-27(21-25)32(42-43(29)6)24-14-17-44(18-15-24)37(47)39(5)16-7-19-48-39/h8-13,20-21,24,33H,7,14-19H2,1-6H3,(H,45,46)/t33-,39?/m0/s1
InChIKeyPEOQXJNOSXLIST-YNWFVEANSA-N
XLogP8.69
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.32
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134464120) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)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(=O)C5(C)CCCO5)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-(2-methyloxolane-2-carbonyl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PEOQXJNOSXLIST-YNWFVEANSA-N. The full InChI is InChI=1S/C39H43ClN4O5S/c1-22-20-28-34(31(23-8-11-26(40)12-9-23)30(22)33(36(45)46)49-38(2,3)4)50-35(41-28)25-10-13-29-27(21-25)32(42-43(29)6)24-14-17-44(18-15-24)37(47)39(5)16-7-19-48-39/h8-13,20-21,24,33H,7,14-19H2,1-6H3,(H,45,46)/t33-,39?/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(2-methyloxolane-2-carbonyl)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-(2-methyloxolane-2-carbonyl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 715.32 g/mol, XLogP of 8.69, 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-(2-methyloxolane-2-carbonyl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134464120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).