2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one

C26H29N3O2S — CID 55564528

IUPAC2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(-c2nc(CC(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C26H29N3O2S/c1-19-9-11-20(12-10-19)24-27-22(18-32-24)17-23(30)28-13-15-29(16-14-28)25(31)26(2,3)21-7-5-4-6-8-21/h4-12,18H,13-17H2,1-3H3
InChIKeyAUBTUQXQGMTKAQ-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.31
Rot. Bonds5

About 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 55564528) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID55564528
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(-c2nc(CC(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C26H29N3O2S/c1-19-9-11-20(12-10-19)24-27-22(18-32-24)17-23(30)28-13-15-29(16-14-28)25(31)26(2,3)21-7-5-4-6-8-21/h4-12,18H,13-17H2,1-3H3
InChIKeyAUBTUQXQGMTKAQ-UHFFFAOYSA-N
XLogP4.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
1-(4-butan-2-ylpiperazin-1-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 154784489
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27041100
3-(dimethylamino)-1-[4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110617904
2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 51308016
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
1-(4-benzylsulfonylpiperazin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27757217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 55564528) is 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one is Cc1ccc(-c2nc(CC(=O)N3CCN(C(=O)C(C)(C)c4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is AUBTUQXQGMTKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-19-9-11-20(12-10-19)24-27-22(18-32-24)17-23(30)28-13-15-29(16-14-28)25(31)26(2,3)21-7-5-4-6-8-21/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 447.60 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 55564528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).