3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C13H19N3O4S — CID 63781001

IUPAC3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)NCc1cc(C)no1
InChIInChI=1S/C13H19N3O4S/c1-3-4-11-16(10(7-21-11)12(17)18)13(19)14-6-9-5-8(2)15-20-9/h5,10-11H,3-4,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLJRPCHVDDBPXAH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.82
Rot. Bonds5

About 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781001) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781001
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)NCc1cc(C)no1
InChIInChI=1S/C13H19N3O4S/c1-3-4-11-16(10(7-21-11)12(17)18)13(19)14-6-9-5-8(2)15-20-9/h5,10-11H,3-4,6-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLJRPCHVDDBPXAH-UHFFFAOYSA-N
XLogP1.82
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 98542845
4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 114425482
3-(5-methylpyrazine-2-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792058
3-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63779933
N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 53017058
1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978368
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-(2-prop-2-enylsulfanylethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 106430361
1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017221
3-[(2S)-2-aminopropanoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790612

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63781001) is 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)NCc1cc(C)no1.
What is the InChIKey of 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LJRPCHVDDBPXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-4-11-16(10(7-21-11)12(17)18)13(19)14-6-9-5-8(2)15-20-9/h5,10-11H,3-4,6-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).