N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H21N3O2S2 — CID 55335865

IUPACN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCCN3C(=O)c3cccs3)n2)c(C)c1
InChIInChI=1S/C21H21N3O2S2/c1-13-7-8-15(14(2)11-13)16-12-28-21(22-16)23-19(25)17-5-3-9-24(17)20(26)18-6-4-10-27-18/h4,6-8,10-12,17H,3,5,9H2,1-2H3,(H,22,23,25)
InChIKeyHUFLQXBGEYZDFK-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.73
Rot. Bonds4

About N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55335865) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55335865
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C3CCCN3C(=O)c3cccs3)n2)c(C)c1
InChIInChI=1S/C21H21N3O2S2/c1-13-7-8-15(14(2)11-13)16-12-28-21(22-16)23-19(25)17-5-3-9-24(17)20(26)18-6-4-10-27-18/h4,6-8,10-12,17H,3,5,9H2,1-2H3,(H,22,23,25)
InChIKeyHUFLQXBGEYZDFK-UHFFFAOYSA-N
XLogP4.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55331245
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4877022
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78843116
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
(2S)-N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41169360
(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2650203
N-(4-bromo-2,6-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 3130752
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2559010
trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820828
trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55335865) is N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1ccc(-c2csc(NC(=O)C3CCCN3C(=O)c3cccs3)n2)c(C)c1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HUFLQXBGEYZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13-7-8-15(14(2)11-13)16-12-28-21(22-16)23-19(25)17-5-3-9-24(17)20(26)18-6-4-10-27-18/h4,6-8,10-12,17H,3,5,9H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55335865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).