2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 116697328

IUPAC2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(CNC(=O)c1nc(C(=O)O)cs1)N1CCCC1
InChIInChI=1S/C12H17N3O3S/c1-8(15-4-2-3-5-15)6-13-10(16)11-14-9(7-19-11)12(17)18/h7-8H,2-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyBRVUUBVPHNNURQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.06
Rot. Bonds5

About 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid

2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697328) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697328
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(CNC(=O)c1nc(C(=O)O)cs1)N1CCCC1
InChIInChI=1S/C12H17N3O3S/c1-8(15-4-2-3-5-15)6-13-10(16)11-14-9(7-19-11)12(17)18/h7-8H,2-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyBRVUUBVPHNNURQ-UHFFFAOYSA-N
XLogP1.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(((Tert-butoxycarbonyl)amino)methyl)thiazole-4-carboxylic acid
CID 10199046
2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)thiazole-4-carboxylic acid
CID 485044
2-(2-(((Tert-butoxy)carbonyl)amino)ethyl)-1,3-thiazole-4-carboxylic acid
CID 15046418
2-(1-(((Tert-butoxy)carbonyl)amino)ethyl)-1,3-thiazole-4-carboxylic acid
CID 21634039
2-(1-tert-Butoxycarbonylamino-3-methyl-butyl)-thiazole-4-carboxylic acid
CID 485039
2-(1-Amino-3-methyl-butyl)thiazole-4-carboxylic acid
CID 485050
4-Thiazolecarboxylic acid, 2-[(2-propen-1-ylamino)carbonyl]-
CID 50990524
2-(Pyrrolidin-3-yl)-1,3-thiazole-4-carboxylic acid hydrochloride
CID 138040536
2-[2-(2-Acetamidoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 324009
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 10923680
(S)-2-(1-((tert-butoxycarbonyl)amino)-2-methylpropyl)thiazole-4-carboxylic acid
CID 10946512
2-[2-[(5R)-2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409652

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid (CID 116697328) is 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid is CC(CNC(=O)c1nc(C(=O)O)cs1)N1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BRVUUBVPHNNURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(15-4-2-3-5-15)6-13-10(16)11-14-9(7-19-11)12(17)18/h7-8H,2-6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).