N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C27H22FN3O4S2 — CID 16827506

IUPACN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(c1ccccc1)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H22FN3O4S2/c28-20-13-15-21(16-14-20)37(34,35)31-17-7-12-22(31)26(33)30-27-29-23(18-8-3-1-4-9-18)25(36-27)24(32)19-10-5-2-6-11-19/h1-6,8-11,13-16,22H,7,12,17H2,(H,29,30,33)
InChIKeyXPLYLUYXYQNIOC-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.97
Rot. Bonds7

About N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16827506) has the molecular formula C27H22FN3O4S2 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16827506
Molecular FormulaC27H22FN3O4S2
Molecular Weight535.62 g/mol
Exact Mass535.10
IUPAC NameN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(c1ccccc1)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H22FN3O4S2/c28-20-13-15-21(16-14-20)37(34,35)31-17-7-12-22(31)26(33)30-27-29-23(18-8-3-1-4-9-18)25(36-27)24(32)19-10-5-2-6-11-19/h1-6,8-11,13-16,22H,7,12,17H2,(H,29,30,33)
InChIKeyXPLYLUYXYQNIOC-UHFFFAOYSA-N
XLogP4.97
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827314
1-(benzenesulfonyl)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 16828928
ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55583425
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16827626
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 16799550
(2S)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 87395330
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-butanoylpyrrolidine-2-carboxamide
CID 112845098
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16861535
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240990
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794

Frequently Asked Questions

What is the IUPAC name of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16827506) is N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(c1ccccc1)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1-c1ccccc1.
What is the InChIKey of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XPLYLUYXYQNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S2/c28-20-13-15-21(16-14-20)37(34,35)31-17-7-12-22(31)26(33)30-27-29-23(18-8-3-1-4-9-18)25(36-27)24(32)19-10-5-2-6-11-19/h1-6,8-11,13-16,22H,7,12,17H2,(H,29,30,33).
What are the key properties of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16827506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).