2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one

C24H27N3O4S — CID 75768029

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Sc2ccccc21
InChIInChI=1S/C24H27N3O4S/c1-3-27-18-6-4-5-7-21(18)32-24(2,23(27)29)22(28)26-12-10-25(11-13-26)15-17-8-9-19-20(14-17)31-16-30-19/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyHWICQAPSSAXWEH-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one (PubChem CID 75768029) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
PubChem CID75768029
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Sc2ccccc21
InChIInChI=1S/C24H27N3O4S/c1-3-27-18-6-4-5-7-21(18)32-24(2,23(27)29)22(28)26-12-10-25(11-13-26)15-17-8-9-19-20(14-17)31-16-30-19/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyHWICQAPSSAXWEH-UHFFFAOYSA-N
XLogP2.98
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one with MolForge

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Related Compounds

4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 75768089
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
CID 3990370
(1R,4R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98144027
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylpropan-1-one
CID 24841470
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-ethylanilino)propan-1-one
CID 109029226
2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
CID 22514867
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea
CID 46537305
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one (CID 75768029) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one is CCN1C(=O)C(C)(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Sc2ccccc21.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one?
The InChIKey is HWICQAPSSAXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-27-18-6-4-5-7-21(18)32-24(2,23(27)29)22(28)26-12-10-25(11-13-26)15-17-8-9-19-20(14-17)31-16-30-19/h4-9,14H,3,10-13,15-16H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one has a molecular weight of 453.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-2-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 75768029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).