3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid

C14H20N2O4S — CID 122146416

IUPAC3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCc1nc(C)c(C(=O)N(CCC(=O)O)C2CCOCC2)s1
InChIInChI=1S/C14H20N2O4S/c1-9-13(21-10(2)15-9)14(19)16(6-3-12(17)18)11-4-7-20-8-5-11/h11H,3-8H2,1-2H3,(H,17,18)
InChIKeyFYHKHBASEUFJFB-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.86
Rot. Bonds5

About 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146416) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID122146416
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCc1nc(C)c(C(=O)N(CCC(=O)O)C2CCOCC2)s1
InChIInChI=1S/C14H20N2O4S/c1-9-13(21-10(2)15-9)14(19)16(6-3-12(17)18)11-4-7-20-8-5-11/h11H,3-8H2,1-2H3,(H,17,18)
InChIKeyFYHKHBASEUFJFB-UHFFFAOYSA-N
XLogP1.86
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-N-[(3S)-oxolan-3-yl]-N-phenyl-1,3-thiazole-5-carboxamide
CID 99835388
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128967517
3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
CID 60832816
2,4-dimethyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-1,3-thiazole-5-carboxamide
CID 86265237
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 43240530
N-cyclopentyl-N-cyclopropyl-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 52575786
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
6-[2-carboxyethyl(oxan-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 154842023
3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 122146490
4-methyl-2-[methyl(oxan-4-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764084

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 122146416) is 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid is Cc1nc(C)c(C(=O)N(CCC(=O)O)C2CCOCC2)s1.
What is the InChIKey of 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is FYHKHBASEUFJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-13(21-10(2)15-9)14(19)16(6-3-12(17)18)11-4-7-20-8-5-11/h11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).