(2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H18BrN3O2S — CID 124866615

IUPAC(2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C18H18BrN3O2S/c19-14-5-2-1-4-11(14)12-10-13(12)17(24)22-8-3-6-15(22)16(23)21-18-20-7-9-25-18/h1-2,4-5,7,9,12-13,15H,3,6,8,10H2,(H,20,21,23)/t12-,13+,15-/m0/s1
InChIKeyCFDWIBKFZRIWHY-GUTXKFCHSA-N
MW420.33 g/mol
LogP3.64
Rot. Bonds4

About (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 124866615) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID124866615
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name(2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C18H18BrN3O2S/c19-14-5-2-1-4-11(14)12-10-13(12)17(24)22-8-3-6-15(22)16(23)21-18-20-7-9-25-18/h1-2,4-5,7,9,12-13,15H,3,6,8,10H2,(H,20,21,23)/t12-,13+,15-/m0/s1
InChIKeyCFDWIBKFZRIWHY-GUTXKFCHSA-N
XLogP3.64
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-(2-methylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 46758046
1-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 52534338
1-(2-bromo-5-chlorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78865044
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 120635830
1-(4-methylsulfanylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864863
(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935113
(2R)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935112
1-N-(4-fluorophenyl)-1-N-methyl-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 86818508
1-N-(3,3-diphenylpropyl)-2-N-(1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 42961197
1-(2-anilino-2-oxoethyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118634244
(2R)-1-(2-oxo-1H-pyridine-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95286227

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 124866615) is (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Br.
What is the InChIKey of (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is CFDWIBKFZRIWHY-GUTXKFCHSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-14-5-2-1-4-11(14)12-10-13(12)17(24)22-8-3-6-15(22)16(23)21-18-20-7-9-25-18/h1-2,4-5,7,9,12-13,15H,3,6,8,10H2,(H,20,21,23)/t12-,13+,15-/m0/s1.
What are the key properties of (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,2R)-2-(2-bromophenyl)cyclopropanecarbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 124866615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).