4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one

C24H27N3O4S — CID 3990370

IUPAC4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
SMILESO=C(CCCN1C(=O)CSc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H27N3O4S/c28-23(6-3-9-27-19-4-1-2-5-22(19)32-16-24(27)29)26-12-10-25(11-13-26)15-18-7-8-20-21(14-18)31-17-30-20/h1-2,4-5,7-8,14H,3,6,9-13,15-17H2
InChIKeyAVIFWEULQNPBSO-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one

4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one (PubChem CID 3990370) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
PubChem CID3990370
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
SMILESO=C(CCCN1C(=O)CSc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H27N3O4S/c28-23(6-3-9-27-19-4-1-2-5-22(19)32-16-24(27)29)26-12-10-25(11-13-26)15-18-7-8-20-21(14-18)31-17-30-20/h1-2,4-5,7-8,14H,3,6,9-13,15-17H2
InChIKeyAVIFWEULQNPBSO-UHFFFAOYSA-N
XLogP2.98
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 29206051
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 66571170
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
CID 75768029
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one (CID 3990370) is 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one is O=C(CCCN1C(=O)CSc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one?
The InChIKey is AVIFWEULQNPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-23(6-3-9-27-19-4-1-2-5-22(19)32-16-24(27)29)26-12-10-25(11-13-26)15-18-7-8-20-21(14-18)31-17-30-20/h1-2,4-5,7-8,14H,3,6,9-13,15-17H2.
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one?
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one has a molecular weight of 453.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3990370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).