1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C21H23N3OS2 — CID 16562777

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)c1C
InChIInChI=1S/C21H23N3OS2/c1-15-5-3-6-18(16(15)2)23-8-10-24(11-9-23)20(25)13-17-14-27-21(22-17)19-7-4-12-26-19/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyVPMPXUNBLIOKQY-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.38
Rot. Bonds4

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 16562777) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID16562777
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)c1C
InChIInChI=1S/C21H23N3OS2/c1-15-5-3-6-18(16(15)2)23-8-10-24(11-9-23)20(25)13-17-14-27-21(22-17)19-7-4-12-26-19/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyVPMPXUNBLIOKQY-UHFFFAOYSA-N
XLogP4.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 39348799
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119417999
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1,3-oxazol-4-yl)ethanone
CID 110686297
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-[(2S)-2-ethylmorpholin-4-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 38000464
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388329
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 167908848

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 16562777) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is Cc1cccc(N2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is VPMPXUNBLIOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-15-5-3-6-18(16(15)2)23-8-10-24(11-9-23)20(25)13-17-14-27-21(22-17)19-7-4-12-26-19/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 397.57 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 16562777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).