2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid

C20H21N3O5S — CID 11546143

IUPAC2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccccc1C(=O)N[C@H](c1nc(-c2nc(C(=O)O)c(C)o2)cs1)C(C)C
InChIInChI=1S/C20H21N3O5S/c1-10(2)15(22-17(24)12-7-5-6-8-14(12)27-4)19-21-13(9-29-19)18-23-16(20(25)26)11(3)28-18/h5-10,15H,1-4H3,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyRAZDPXQUAOSWPJ-HNNXBMFYSA-N
MW415.47 g/mol
LogP3.94
Rot. Bonds7

About 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid

2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 11546143) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID11546143
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccccc1C(=O)N[C@H](c1nc(-c2nc(C(=O)O)c(C)o2)cs1)C(C)C
InChIInChI=1S/C20H21N3O5S/c1-10(2)15(22-17(24)12-7-5-6-8-14(12)27-4)19-21-13(9-29-19)18-23-16(20(25)26)11(3)28-18/h5-10,15H,1-4H3,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyRAZDPXQUAOSWPJ-HNNXBMFYSA-N
XLogP3.94
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 11546143) is 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid is COc1ccccc1C(=O)N[C@H](c1nc(-c2nc(C(=O)O)c(C)o2)cs1)C(C)C.
What is the InChIKey of 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is RAZDPXQUAOSWPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-10(2)15(22-17(24)12-7-5-6-8-14(12)27-4)19-21-13(9-29-19)18-23-16(20(25)26)11(3)28-18/h5-10,15H,1-4H3,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-[(2-methoxybenzoyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 11546143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).