2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone

C21H25N5OS — CID 167941047

IUPAC2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CC(c3nncn3C(C)C)C2)cc1
InChIInChI=1S/C21H25N5OS/c1-13(2)26-12-22-24-21(26)17-10-25(11-17)19(27)9-18-20(23-15(4)28-18)16-7-5-14(3)6-8-16/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyBUJSHKQUWWZKPD-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone

2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone (PubChem CID 167941047) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
PubChem CID167941047
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CC(c3nncn3C(C)C)C2)cc1
InChIInChI=1S/C21H25N5OS/c1-13(2)26-12-22-24-21(26)17-10-25(11-17)19(27)9-18-20(23-15(4)28-18)16-7-5-14(3)6-8-16/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyBUJSHKQUWWZKPD-UHFFFAOYSA-N
XLogP3.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone with MolForge

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Related Compounds

1-(3-hydroxypiperidin-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 110881980
1-[3-(methylamino)piperidin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone;dihydrochloride
CID 119488324
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 78769683
ethyl 4-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 29435932
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]ethanone
CID 127781327
methyl 2-[cyclobutyl-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]propanoate
CID 86819609
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973888
1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192805
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 55675538
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55620640
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505154

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone (CID 167941047) is 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone is Cc1ccc(-c2nc(C)sc2CC(=O)N2CC(c3nncn3C(C)C)C2)cc1.
What is the InChIKey of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
The InChIKey is BUJSHKQUWWZKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13(2)26-12-22-24-21(26)17-10-25(11-17)19(27)9-18-20(23-15(4)28-18)16-7-5-14(3)6-8-16/h5-8,12-13,17H,9-11H2,1-4H3.
What are the key properties of 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 167941047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).