N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine

C26H31N3O2S — CID 18510510

IUPACN-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine
SMILESCCCOc1ccc2c(n1)S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1
InChIInChI=1S/C26H31N3O2S/c1-4-17-31-24-14-12-22-26(28-24)32(30)23-13-11-19(2)20(3)25(23)29(22)16-8-15-27-18-21-9-6-5-7-10-21/h5-7,9-14,27H,4,8,15-18H2,1-3H3
InChIKeyDUHMIYYNKPRLFO-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.29
Rot. Bonds9

About N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine

N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine (PubChem CID 18510510) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine
PubChem CID18510510
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine
SMILESCCCOc1ccc2c(n1)S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1
InChIInChI=1S/C26H31N3O2S/c1-4-17-31-24-14-12-22-26(28-24)32(30)23-13-11-19(2)20(3)25(23)29(22)16-8-15-27-18-21-9-6-5-7-10-21/h5-7,9-14,27H,4,8,15-18H2,1-3H3
InChIKeyDUHMIYYNKPRLFO-UHFFFAOYSA-N
XLogP5.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine (CID 18510510) is N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine is CCCOc1ccc2c(n1)S(=O)c1ccc(C)c(C)c1N2CCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine?
The InChIKey is DUHMIYYNKPRLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-4-17-31-24-14-12-22-26(28-24)32(30)23-13-11-19(2)20(3)25(23)29(22)16-8-15-27-18-21-9-6-5-7-10-21/h5-7,9-14,27H,4,8,15-18H2,1-3H3.
What are the key properties of N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine?
N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine has a molecular weight of 449.62 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine is sourced from PubChem (CID 18510510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).