2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

C30H34N2O6S — CID 14099003

IUPAC2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCN(C)CCCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C30H34N2O6S/c1-31(14-6-16-35-22-11-13-26-27(19-22)38-20-37-26)15-7-17-36-25-12-10-21(34-3)18-23(25)29-30(33)32(2)24-8-4-5-9-28(24)39-29/h4-5,8-13,18-19,29H,6-7,14-17,20H2,1-3H3
InChIKeyVMJIVJGUKYTYHU-UHFFFAOYSA-N
MW550.68 g/mol
LogP5.40
Rot. Bonds12

About 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one

2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 14099003) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID14099003
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCCN(C)CCCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
InChIInChI=1S/C30H34N2O6S/c1-31(14-6-16-35-22-11-13-26-27(19-22)38-20-37-26)15-7-17-36-25-12-10-21(34-3)18-23(25)29-30(33)32(2)24-8-4-5-9-28(24)39-29/h4-5,8-13,18-19,29H,6-7,14-17,20H2,1-3H3
InChIKeyVMJIVJGUKYTYHU-UHFFFAOYSA-N
XLogP5.40
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one (CID 14099003) is 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is COc1ccc(OCCCN(C)CCCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1.
What is the InChIKey of 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is VMJIVJGUKYTYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-31(14-6-16-35-22-11-13-26-27(19-22)38-20-37-26)15-7-17-36-25-12-10-21(34-3)18-23(25)29-30(33)32(2)24-8-4-5-9-28(24)39-29/h4-5,8-13,18-19,29H,6-7,14-17,20H2,1-3H3.
What are the key properties of 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 550.68 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(1,3-benzodioxol-5-yloxy)propyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 14099003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).