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

C21H26N6OS — CID 86973888

IUPAC2-[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
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1
InChIInChI=1S/C21H26N6OS/c1-14-4-6-17(7-5-14)21-18(29-16(3)23-21)12-20(28)27-10-8-26(9-11-27)13-19-22-15(2)24-25-19/h4-7H,8-13H2,1-3H3,(H,22,24,25)
InChIKeyVYNFHOOWHFJOPA-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.74
Rot. Bonds5

About 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

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 (PubChem CID 86973888) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID86973888
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[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
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1
InChIInChI=1S/C21H26N6OS/c1-14-4-6-17(7-5-14)21-18(29-16(3)23-21)12-20(28)27-10-8-26(9-11-27)13-19-22-15(2)24-25-19/h4-7H,8-13H2,1-3H3,(H,22,24,25)
InChIKeyVYNFHOOWHFJOPA-UHFFFAOYSA-N
XLogP2.74
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 29435932
1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 78769683
1-(3-hydroxypiperidin-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 110881980
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-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 39911524
1-[3-(methylamino)piperidin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone;dihydrochloride
CID 119488324
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 86973909
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 55743582
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 70780037
1-(2,3-dihydroindol-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 2095629
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is VYNFHOOWHFJOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-14-4-6-17(7-5-14)21-18(29-16(3)23-21)12-20(28)27-10-8-26(9-11-27)13-19-22-15(2)24-25-19/h4-7H,8-13H2,1-3H3,(H,22,24,25).
What are the key properties of 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?
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 has a molecular weight of 410.55 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 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-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86973888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).