(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide

C16H19N3O3S — CID 100728995

IUPAC(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)cc1C
InChIInChI=1S/C16H19N3O3S/c1-10-3-4-12(7-11(10)2)17-15(21)18-6-5-13(8-18)19-14(20)9-23-16(19)22/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyDMLGIRSMQONAOU-CYBMUJFWSA-N
MW333.41 g/mol
LogP2.61
Rot. Bonds2

About (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide

(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 100728995) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide
PubChem CID100728995
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)cc1C
InChIInChI=1S/C16H19N3O3S/c1-10-3-4-12(7-11(10)2)17-15(21)18-6-5-13(8-18)19-14(20)9-23-16(19)22/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,21)/t13-/m1/s1
InChIKeyDMLGIRSMQONAOU-CYBMUJFWSA-N
XLogP2.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 99991762
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 121155297
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium
CID 4564372
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 4570981
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 86265737
4-(4-tert-butyltriazol-1-yl)-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 47000489
2-[1-[(3,4-dimethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682807
N-(3,4-dimethylphenyl)-4-[4-(2-methoxyethyl)-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 20955487
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide (CID 100728995) is (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](N3C(=O)CSC3=O)C2)cc1C.
What is the InChIKey of (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is DMLGIRSMQONAOU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-3-4-12(7-11(10)2)17-15(21)18-6-5-13(8-18)19-14(20)9-23-16(19)22/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,21)/t13-/m1/s1.
What are the key properties of (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide?
(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 100728995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).