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

C19H25N3OS — CID 119540320

IUPAC[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2sc(-c3ccc(C)cc3C)nc2C)C1
InChIInChI=1S/C19H25N3OS/c1-12-5-6-16(13(2)9-12)18-21-14(3)17(24-18)19(23)22-8-7-15(11-22)10-20-4/h5-6,9,15,20H,7-8,10-11H2,1-4H3
InChIKeyJBVBCZLBZYSWET-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.42
Rot. Bonds4

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

[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119540320) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119540320
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2sc(-c3ccc(C)cc3C)nc2C)C1
InChIInChI=1S/C19H25N3OS/c1-12-5-6-16(13(2)9-12)18-21-14(3)17(24-18)19(23)22-8-7-15(11-22)10-20-4/h5-6,9,15,20H,7-8,10-11H2,1-4H3
InChIKeyJBVBCZLBZYSWET-UHFFFAOYSA-N
XLogP3.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.42
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;hydrochloride
CID 119540319
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 56503064
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541192
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 47085113
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
(2-cyclopentyl-4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613261
(2,7-dimethylquinolin-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613099
[4-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119543267
(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 99639718
ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
CID 52853298
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 71882911

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119540320) is [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2sc(-c3ccc(C)cc3C)nc2C)C1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JBVBCZLBZYSWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-12-5-6-16(13(2)9-12)18-21-14(3)17(24-18)19(23)22-8-7-15(11-22)10-20-4/h5-6,9,15,20H,7-8,10-11H2,1-4H3.
What are the key properties of [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 343.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119540320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).