ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C24H25N3O6S2 — CID 16827626

IUPACethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)nc1-c1ccccc1
InChIInChI=1S/C24H25N3O6S2/c1-3-33-23(29)21-20(16-8-5-4-6-9-16)25-24(34-21)26-22(28)19-10-7-15-27(19)35(30,31)18-13-11-17(32-2)12-14-18/h4-6,8-9,11-14,19H,3,7,10,15H2,1-2H3,(H,25,26,28)
InChIKeyKLELAIJRCXAWLO-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16827626) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16827626
Molecular FormulaC24H25N3O6S2
Molecular Weight515.61 g/mol
Exact Mass515.12
IUPAC Nameethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)nc1-c1ccccc1
InChIInChI=1S/C24H25N3O6S2/c1-3-33-23(29)21-20(16-8-5-4-6-9-16)25-24(34-21)26-22(28)19-10-7-15-27(19)35(30,31)18-13-11-17(32-2)12-14-18/h4-6,8-9,11-14,19H,3,7,10,15H2,1-2H3,(H,25,26,28)
InChIKeyKLELAIJRCXAWLO-UHFFFAOYSA-N
XLogP3.79
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55583425
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827314
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16861535
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827627
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827506
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41323784
ethyl 2-(cyclohexanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 3417747
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16827629
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16827626) is ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KLELAIJRCXAWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-3-33-23(29)21-20(16-8-5-4-6-9-16)25-24(34-21)26-22(28)19-10-7-15-27(19)35(30,31)18-13-11-17(32-2)12-14-18/h4-6,8-9,11-14,19H,3,7,10,15H2,1-2H3,(H,25,26,28).
What are the key properties of ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16827626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).