2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C25H29N3O2S2 — CID 16900390

IUPAC2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)Cc2csc(SCc3cc(C)ccc3C)n2)CC1
InChIInChI=1S/C25H29N3O2S2/c1-18-8-9-19(2)20(14-18)16-31-25-26-21(17-32-25)15-24(29)28-12-10-27(11-13-28)22-6-4-5-7-23(22)30-3/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyTVQKSQGNMOHOOP-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.95
Rot. Bonds7

About 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 16900390) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID16900390
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)Cc2csc(SCc3cc(C)ccc3C)n2)CC1
InChIInChI=1S/C25H29N3O2S2/c1-18-8-9-19(2)20(14-18)16-31-25-26-21(17-32-25)15-24(29)28-12-10-27(11-13-28)22-6-4-5-7-23(22)30-3/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyTVQKSQGNMOHOOP-UHFFFAOYSA-N
XLogP4.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900268
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929
2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16899552
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900442
2-(2,5-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004130
2-[[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899402
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 46265304
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899683
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
(E)-N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41160050
N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 41160004

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 16900390) is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)Cc2csc(SCc3cc(C)ccc3C)n2)CC1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is TVQKSQGNMOHOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-18-8-9-19(2)20(14-18)16-31-25-26-21(17-32-25)15-24(29)28-12-10-27(11-13-28)22-6-4-5-7-23(22)30-3/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 467.66 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16900390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).