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

C37H41ClN4O4S — CID 134399422

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1nc(C2CCN(C3COC3)CC2)c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21
InChIInChI=1S/C37H41ClN4O4S/c1-6-42-29-12-9-24(18-27(29)32(40-42)23-13-15-41(16-14-23)26-19-45-20-26)35-39-28-17-21(2)30(33(36(43)44)46-37(3,4)5)31(34(28)47-35)22-7-10-25(38)11-8-22/h7-12,17-18,23,26,33H,6,13-16,19-20H2,1-5H3,(H,43,44)/t33-/m0/s1
InChIKeyUCDDULCKPHHDJJ-XIFFEERXSA-N
MW673.28 g/mol
LogP8.48
Rot. Bonds8

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

(2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134399422) has the molecular formula C37H41ClN4O4S and a molecular weight of 673.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134399422
Molecular FormulaC37H41ClN4O4S
Molecular Weight673.28 g/mol
Exact Mass672.25
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCn1nc(C2CCN(C3COC3)CC2)c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21
InChIInChI=1S/C37H41ClN4O4S/c1-6-42-29-12-9-24(18-27(29)32(40-42)23-13-15-41(16-14-23)26-19-45-20-26)35-39-28-17-21(2)30(33(36(43)44)46-37(3,4)5)31(34(28)47-35)22-7-10-25(38)11-8-22/h7-12,17-18,23,26,33H,6,13-16,19-20H2,1-5H3,(H,43,44)/t33-/m0/s1
InChIKeyUCDDULCKPHHDJJ-XIFFEERXSA-N
XLogP8.48
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.28
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-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)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134399422) is (2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-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-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCn1nc(C2CCN(C3COC3)CC2)c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UCDDULCKPHHDJJ-XIFFEERXSA-N. The full InChI is InChI=1S/C37H41ClN4O4S/c1-6-42-29-12-9-24(18-27(29)32(40-42)23-13-15-41(16-14-23)26-19-45-20-26)35-39-28-17-21(2)30(33(36(43)44)46-37(3,4)5)31(34(28)47-35)22-7-10-25(38)11-8-22/h7-12,17-18,23,26,33H,6,13-16,19-20H2,1-5H3,(H,43,44)/t33-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 673.28 g/mol, XLogP of 8.48, 8 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-[1-ethyl-3-[1-(oxetan-3-yl)piperidin-4-yl]indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134399422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).