3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid

C18H19ClN2O4S — CID 122146301

IUPAC3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1csc(-c2ccccc2Cl)n1)C1CCOCC1
InChIInChI=1S/C18H19ClN2O4S/c19-14-4-2-1-3-13(14)17-20-15(11-26-17)18(24)21(8-5-16(22)23)12-6-9-25-10-7-12/h1-4,11-12H,5-10H2,(H,22,23)
InChIKeyRVUNHGFLFUJPGD-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.56
Rot. Bonds6

About 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146301) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID122146301
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1csc(-c2ccccc2Cl)n1)C1CCOCC1
InChIInChI=1S/C18H19ClN2O4S/c19-14-4-2-1-3-13(14)17-20-15(11-26-17)18(24)21(8-5-16(22)23)12-6-9-25-10-7-12/h1-4,11-12H,5-10H2,(H,22,23)
InChIKeyRVUNHGFLFUJPGD-UHFFFAOYSA-N
XLogP3.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191537
3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212319
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190569
N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 90607241
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[(2-anilino-1,3-thiazole-4-carbonyl)-cyclopropylamino]propanoic acid
CID 42795963
2-[cyclopropyl-[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119194986
6-[2-carboxyethyl(oxan-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 154842023
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
2-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 126789609
N-benzyl-2-(2-chlorophenyl)-N-(2-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 167914091

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid (CID 122146301) is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1csc(-c2ccccc2Cl)n1)C1CCOCC1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is RVUNHGFLFUJPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-14-4-2-1-3-13(14)17-20-15(11-26-17)18(24)21(8-5-16(22)23)12-6-9-25-10-7-12/h1-4,11-12H,5-10H2,(H,22,23).
What are the key properties of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 394.88 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).