4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

C13H18N2O4S — CID 120513919

IUPAC4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1csc(C2CCCO2)n1
InChIInChI=1S/C13H18N2O4S/c1-15(6-2-5-11(16)17)13(18)9-8-20-12(14-9)10-4-3-7-19-10/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyHLPWGTCULQLBSM-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.93
Rot. Bonds6

About 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 120513919) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID120513919
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1csc(C2CCCO2)n1
InChIInChI=1S/C13H18N2O4S/c1-15(6-2-5-11(16)17)13(18)9-8-20-12(14-9)10-4-3-7-19-10/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyHLPWGTCULQLBSM-UHFFFAOYSA-N
XLogP1.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxybutyl)-N-methyl-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 109477905
4-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 120513455
2-methyl-5-[[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 120523017
N-(3-methoxy-2-pyridinyl)-N-methyl-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 146084363
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
(2R)-2-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120526981
N-(cyclopropylmethyl)-2-[(2R)-oxolan-2-yl]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 97078479
4-[methyl-[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855520
N-[(2-hydroxycyclopentyl)methyl]-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 109476494
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(oxolan-2-yl)-1,3-thiazole-4-carboxamide
CID 109481376
N-cyclopropyl-2-[(2R)-oxolan-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 99716528
1-[[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 120530552

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 120513919) is 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1csc(C2CCCO2)n1.
What is the InChIKey of 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is HLPWGTCULQLBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-15(6-2-5-11(16)17)13(18)9-8-20-12(14-9)10-4-3-7-19-10/h8,10H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(oxolan-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120513919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).