(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C15H13BrFN3O2S — CID 51935113

IUPAC(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C15H13BrFN3O2S/c16-9-3-4-11(17)10(8-9)14(22)20-6-1-2-12(20)13(21)19-15-18-5-7-23-15/h3-5,7-8,12H,1-2,6H2,(H,18,19,21)/t12-/m0/s1
InChIKeyWGBPOJMOFZMGNX-LBPRGKRZSA-N
MW398.26 g/mol
LogP3.29
Rot. Bonds3

About (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 51935113) has the molecular formula C15H13BrFN3O2S and a molecular weight of 398.26 g/mol. Its IUPAC name is (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID51935113
Molecular FormulaC15H13BrFN3O2S
Molecular Weight398.26 g/mol
Exact Mass396.99
IUPAC Name(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C15H13BrFN3O2S/c16-9-3-4-11(17)10(8-9)14(22)20-6-1-2-12(20)13(21)19-15-18-5-7-23-15/h3-5,7-8,12H,1-2,6H2,(H,18,19,21)/t12-/m0/s1
InChIKeyWGBPOJMOFZMGNX-LBPRGKRZSA-N
XLogP3.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935112
1-(2-bromo-5-chlorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78865044
1-(2-methylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 46758046
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60524713
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-(2,5-dimethylfuran-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576772
(2R)-1-(2-oxo-1H-pyridine-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95286227
1-(4-methylsulfanylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864863
(2S)-1-(1H-indole-4-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 96569369
1-N-(4-fluorophenyl)-1-N-methyl-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 86818508
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576503
1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597802

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 51935113) is (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is WGBPOJMOFZMGNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13BrFN3O2S/c16-9-3-4-11(17)10(8-9)14(22)20-6-1-2-12(20)13(21)19-15-18-5-7-23-15/h3-5,7-8,12H,1-2,6H2,(H,18,19,21)/t12-/m0/s1.
What are the key properties of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 398.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51935113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).