(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C23H25N3OS — CID 56503064

IUPAC(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(Nc4ccccc4)C3)s2)c(C)c1
InChIInChI=1S/C23H25N3OS/c1-15-9-10-20(16(2)13-15)22-24-17(3)21(28-22)23(27)26-12-11-19(14-26)25-18-7-5-4-6-8-18/h4-10,13,19,25H,11-12,14H2,1-3H3
InChIKeyWTLBPTUBFPZENS-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.06
Rot. Bonds4

About (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 56503064) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID56503064
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(Nc4ccccc4)C3)s2)c(C)c1
InChIInChI=1S/C23H25N3OS/c1-15-9-10-20(16(2)13-15)22-24-17(3)21(28-22)23(27)26-12-11-19(14-26)25-18-7-5-4-6-8-18/h4-10,13,19,25H,11-12,14H2,1-3H3
InChIKeyWTLBPTUBFPZENS-UHFFFAOYSA-N
XLogP5.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540320
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540319
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 47085113
(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 99639718
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125150261
[2-(2,5-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59337873
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 71882911
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560497
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
CID 52853298
2-(2,4-dimethylphenyl)-N,4-dimethyl-N-(1-pyridin-2-ylpiperidin-4-yl)-1,3-thiazole-5-carboxamide
CID 52831110

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 56503064) is (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is Cc1ccc(-c2nc(C)c(C(=O)N3CCC(Nc4ccccc4)C3)s2)c(C)c1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is WTLBPTUBFPZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-15-9-10-20(16(2)13-15)22-24-17(3)21(28-22)23(27)26-12-11-19(14-26)25-18-7-5-4-6-8-18/h4-10,13,19,25H,11-12,14H2,1-3H3.
What are the key properties of (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 391.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 56503064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).