2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

C30H33FN2O6S — CID 161114771

IUPAC2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](Cc1c(F)c(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCCCC1
InChIInChI=1S/C30H33FN2O6S/c1-17-25(26-32-14-15-38-26)40-28-20(24(31)23(27(34)33(17)28)30(2,3)29(35)36)16-22(39-18-10-6-5-7-11-18)19-12-8-9-13-21(19)37-4/h8-9,12-15,18,22H,5-7,10-11,16H2,1-4H3,(H,35,36)/t22-/m0/s1
InChIKeyBXOUNHBZXMMIKE-QFIPXVFZSA-N
MW568.67 g/mol
LogP6.47
Rot. Bonds9

About 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid

2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (PubChem CID 161114771) has the molecular formula C30H33FN2O6S and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
PubChem CID161114771
Molecular FormulaC30H33FN2O6S
Molecular Weight568.67 g/mol
Exact Mass568.20
IUPAC Name2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](Cc1c(F)c(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCCCC1
InChIInChI=1S/C30H33FN2O6S/c1-17-25(26-32-14-15-38-26)40-28-20(24(31)23(27(34)33(17)28)30(2,3)29(35)36)16-22(39-18-10-6-5-7-11-18)19-12-8-9-13-21(19)37-4/h8-9,12-15,18,22H,5-7,10-11,16H2,1-4H3,(H,35,36)/t22-/m0/s1
InChIKeyBXOUNHBZXMMIKE-QFIPXVFZSA-N
XLogP6.47
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid (CID 161114771) is 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](Cc1c(F)c(C(C)(C)C(=O)O)c(=O)n2c(C)c(-c3ncco3)sc12)OC1CCCCC1.
What is the InChIKey of 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
The InChIKey is BXOUNHBZXMMIKE-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33FN2O6S/c1-17-25(26-32-14-15-38-26)40-28-20(24(31)23(27(34)33(17)28)30(2,3)29(35)36)16-22(39-18-10-6-5-7-11-18)19-12-8-9-13-21(19)37-4/h8-9,12-15,18,22H,5-7,10-11,16H2,1-4H3,(H,35,36)/t22-/m0/s1.
What are the key properties of 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid?
2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid has a molecular weight of 568.67 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-fluoro-3-methyl-2-(1,3-oxazol-2-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 161114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).