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

C19H22N4O4S2 — CID 51721644

IUPAC(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)s1
InChIInChI=1S/C19H22N4O4S2/c1-13-11-20-19(28-13)21-18(25)14-10-17(24)23(12-14)15-4-6-16(7-5-15)29(26,27)22-8-2-3-9-22/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,20,21,25)/t14-/m0/s1
InChIKeyCOOUGESYAADVAJ-AWEZNQCLSA-N
MW434.54 g/mol
LogP2.23
Rot. Bonds5

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

(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 51721644) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID51721644
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)s1
InChIInChI=1S/C19H22N4O4S2/c1-13-11-20-19(28-13)21-18(25)14-10-17(24)23(12-14)15-4-6-16(7-5-15)29(26,27)22-8-2-3-9-22/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,20,21,25)/t14-/m0/s1
InChIKeyCOOUGESYAADVAJ-AWEZNQCLSA-N
XLogP2.23
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(3R)-N-(6-methyl-2-pyridinyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51719157
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40964173
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
(3S)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 51717441
(3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 51717969
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
1-(3-bromophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952988
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 17081878

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 51721644) is (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is Cc1cnc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)s1.
What is the InChIKey of (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is COOUGESYAADVAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-13-11-20-19(28-13)21-18(25)14-10-17(24)23(12-14)15-4-6-16(7-5-15)29(26,27)22-8-2-3-9-22/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,20,21,25)/t14-/m0/s1.
What are the key properties of (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51721644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).