4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H33N3O5S — CID 66765719

IUPAC4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C(C)(C)C)sc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C29H33N3O5S/c1-28(2,3)26-30-24(19-7-11-22(36-4)12-8-19)23(38-26)17-31-15-13-29(14-16-31)18-32(27(35)37-29)21-9-5-20(6-10-21)25(33)34/h5-12H,13-18H2,1-4H3,(H,33,34)
InChIKeyAFMMHESANIDPPI-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.81
Rot. Bonds6

About 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765719) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765719
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C(C)(C)C)sc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1
InChIInChI=1S/C29H33N3O5S/c1-28(2,3)26-30-24(19-7-11-22(36-4)12-8-19)23(38-26)17-31-15-13-29(14-16-31)18-32(27(35)37-29)21-9-5-20(6-10-21)25(33)34/h5-12H,13-18H2,1-4H3,(H,33,34)
InChIKeyAFMMHESANIDPPI-UHFFFAOYSA-N
XLogP5.81
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765719) is 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccc(-c2nc(C(C)(C)C)sc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1.
What is the InChIKey of 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is AFMMHESANIDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-28(2,3)26-30-24(19-7-11-22(36-4)12-8-19)23(38-26)17-31-15-13-29(14-16-31)18-32(27(35)37-29)21-9-5-20(6-10-21)25(33)34/h5-12H,13-18H2,1-4H3,(H,33,34).
What are the key properties of 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 535.67 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[2-tert-butyl-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).