4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one

C24H31N3OS — CID 20932168

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCCN3CCSc4ccccc43)CC2)c1
InChIInChI=1S/C24H31N3OS/c1-19-9-10-20(2)22(18-19)26-12-14-27(15-13-26)24(28)8-5-11-25-16-17-29-23-7-4-3-6-21(23)25/h3-4,6-7,9-10,18H,5,8,11-17H2,1-2H3
InChIKeyUVZXTRAQHMRJCB-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.34
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 20932168) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one
PubChem CID20932168
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCCN3CCSc4ccccc43)CC2)c1
InChIInChI=1S/C24H31N3OS/c1-19-9-10-20(2)22(18-19)26-12-14-27(15-13-26)24(28)8-5-11-25-16-17-29-23-7-4-3-6-21(23)25/h3-4,6-7,9-10,18H,5,8,11-17H2,1-2H3
InChIKeyUVZXTRAQHMRJCB-UHFFFAOYSA-N
XLogP4.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 23102337
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
3-(6-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
CID 84624242
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butyl]-2H-1,3-benzothiazole
CID 141361968
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811812
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 46503184
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57442534

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one (CID 20932168) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one is Cc1ccc(C)c(N2CCN(C(=O)CCCN3CCSc4ccccc43)CC2)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is UVZXTRAQHMRJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-19-9-10-20(2)22(18-19)26-12-14-27(15-13-26)24(28)8-5-11-25-16-17-29-23-7-4-3-6-21(23)25/h3-4,6-7,9-10,18H,5,8,11-17H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 409.60 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 20932168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).