1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

C12H16BrN3O3S — CID 63149020

IUPAC1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)Nc2ncc(Br)s2)C1
InChIInChI=1S/C12H16BrN3O3S/c1-2-3-12(9(17)18)4-5-16(7-12)11(19)15-10-14-6-8(13)20-10/h6H,2-5,7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyLSDMEGDYIYYULO-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.01
Rot. Bonds4

About 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63149020) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63149020
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)Nc2ncc(Br)s2)C1
InChIInChI=1S/C12H16BrN3O3S/c1-2-3-12(9(17)18)4-5-16(7-12)11(19)15-10-14-6-8(13)20-10/h6H,2-5,7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyLSDMEGDYIYYULO-UHFFFAOYSA-N
XLogP3.01
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-propyl-1-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145587
1-[(2-bromophenyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63146148
N-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 79161232
3-propyl-1-(1,3,4-thiadiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63138210
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
4-propyl-1-(pyrimidin-5-ylcarbamoyl)piperidine-4-carboxylic acid
CID 107589365
1-[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54919633
1-(5-bromo-4-methylthiophene-2-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 79981392
1-(5-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 66981361
1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434066
1-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 107125715

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63149020) is 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)Nc2ncc(Br)s2)C1.
What is the InChIKey of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is LSDMEGDYIYYULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-2-3-12(9(17)18)4-5-16(7-12)11(19)15-10-14-6-8(13)20-10/h6H,2-5,7H2,1H3,(H,17,18)(H,14,15,19).
What are the key properties of 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).