3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine

C18H22N2O2S — CID 25109015

IUPAC3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C18H22N2O2S/c1-19-13-7-11-17-14-15-8-5-6-12-18(15)20(23(17,21)22)16-9-3-2-4-10-16/h2-6,8-10,12,17,19H,7,11,13-14H2,1H3
InChIKeyOYUQXAOEDHJVKK-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.08
Rot. Bonds5

About 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine

3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 25109015) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
PubChem CID25109015
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C18H22N2O2S/c1-19-13-7-11-17-14-15-8-5-6-12-18(15)20(23(17,21)22)16-9-3-2-4-10-16/h2-6,8-10,12,17,19H,7,11,13-14H2,1H3
InChIKeyOYUQXAOEDHJVKK-UHFFFAOYSA-N
XLogP3.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine (CID 25109015) is 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine is CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is OYUQXAOEDHJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-19-13-7-11-17-14-15-8-5-6-12-18(15)20(23(17,21)22)16-9-3-2-4-10-16/h2-6,8-10,12,17,19H,7,11,13-14H2,1H3.
What are the key properties of 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 330.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 25109015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).