1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone

C24H25N3O3S — CID 26881703

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)c1C
InChIInChI=1S/C24H25N3O3S/c1-17-6-3-9-20(18(17)2)25-12-14-26(15-13-25)23(28)16-27-21-10-4-7-19-8-5-11-22(24(19)21)31(27,29)30/h3-11H,12-16H2,1-2H3
InChIKeyKPSOPSLGTYNTST-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone (PubChem CID 26881703) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
PubChem CID26881703
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
SMILESCc1cccc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)c1C
InChIInChI=1S/C24H25N3O3S/c1-17-6-3-9-20(18(17)2)25-12-14-26(15-13-25)23(28)16-27-21-10-4-7-19-8-5-11-22(24(19)21)31(27,29)30/h3-11H,12-16H2,1-2H3
InChIKeyKPSOPSLGTYNTST-UHFFFAOYSA-N
XLogP3.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 3407406
1-(1,4-diazepan-1-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 119416147
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2391505
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544574
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2446309
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
[2-(azepan-1-yl)-2-oxoethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829472
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone (CID 26881703) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone is Cc1cccc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone?
The InChIKey is KPSOPSLGTYNTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-17-6-3-9-20(18(17)2)25-12-14-26(15-13-25)23(28)16-27-21-10-4-7-19-8-5-11-22(24(19)21)31(27,29)30/h3-11H,12-16H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone has a molecular weight of 435.55 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone is sourced from PubChem (CID 26881703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).