(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C18H20N4O5S2 — CID 51717441

IUPAC(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C18H20N4O5S2/c23-16-11-13(17(24)20-18-19-5-10-28-18)12-22(16)14-1-3-15(4-2-14)29(25,26)21-6-8-27-9-7-21/h1-5,10,13H,6-9,11-12H2,(H,19,20,24)/t13-/m0/s1
InChIKeyVJSQNKXRBAYYIL-ZDUSSCGKSA-N
MW436.52 g/mol
LogP1.16
Rot. Bonds5

About (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 51717441) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID51717441
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Name(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C18H20N4O5S2/c23-16-11-13(17(24)20-18-19-5-10-28-18)12-22(16)14-1-3-15(4-2-14)29(25,26)21-6-8-27-9-7-21/h1-5,10,13H,6-9,11-12H2,(H,19,20,24)/t13-/m0/s1
InChIKeyVJSQNKXRBAYYIL-ZDUSSCGKSA-N
XLogP1.16
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(5-methyl-1,3-thiazol-2-yl)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720837
1-[4-(dimethylsulfamoyl)phenyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 45495588
N-(3-chlorophenyl)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17321884
N-(3-methylphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17321883
(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51721644
(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2218530
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
(3R)-1-(3-chlorophenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 2236459
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 4822373
(3R)-N-(6-methyl-2-pyridinyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51719157
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 42569786
1-(4-fluorophenyl)-5-oxo-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 42655612

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 51717441) is (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nccs1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1.
What is the InChIKey of (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is VJSQNKXRBAYYIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c23-16-11-13(17(24)20-18-19-5-10-28-18)12-22(16)14-1-3-15(4-2-14)29(25,26)21-6-8-27-9-7-21/h1-5,10,13H,6-9,11-12H2,(H,19,20,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51717441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).