1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

C12H17N3O3S — CID 114128675

IUPAC1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC(C(=O)O)C1)c1nccs1
InChIInChI=1S/C12H17N3O3S/c1-8(10-13-3-5-19-10)6-14-12(18)15-4-2-9(7-15)11(16)17/h3,5,8-9H,2,4,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyXDBUEECWXMTIDT-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.36
Rot. Bonds4

About 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 114128675) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID114128675
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC(C(=O)O)C1)c1nccs1
InChIInChI=1S/C12H17N3O3S/c1-8(10-13-3-5-19-10)6-14-12(18)15-4-2-9(7-15)11(16)17/h3,5,8-9H,2,4,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyXDBUEECWXMTIDT-UHFFFAOYSA-N
XLogP1.36
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopropanecarbonyl)-N-[2-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-1-carboxamide
CID 91661725
4-(1-ethylpyrazol-4-yl)-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 124619050
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[2-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 127855193
(3S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxylic acid
CID 96925793
4-[2-(1,3-thiazol-2-yl)propylamino]piperidine-1-carboxamide
CID 104584924
2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]propanamide
CID 104578837
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
2-amino-N-[2-(1,3-thiazol-2-yl)propyl]cyclohexane-1-carboxamide
CID 114127550
1-[2-methylidene-3-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 170620347
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 114128675) is 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is CC(CNC(=O)N1CCC(C(=O)O)C1)c1nccs1.
What is the InChIKey of 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XDBUEECWXMTIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(10-13-3-5-19-10)6-14-12(18)15-4-2-9(7-15)11(16)17/h3,5,8-9H,2,4,6-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114128675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).