2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one

C33H39N3O7S — CID 67937255

About 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one

2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one (PubChem CID 67937255) has the molecular formula C33H39N3O7S and a molecular weight of 621.76 g/mol. Its IUPAC name is 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one
• PubChem CID: 67937255
• Molecular Formula: C33H39N3O7S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.25
• IUPAC Name: 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one
• SMILES: COc1ccc(OCCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2(NCC(C)=O)Sc3ccccc3N(C)C2=O)c1
• InChI: InChI=1S/C33H39N3O7S/c1-23(37)21-34-33(32(38)36(3)27-9-5-6-10-31(27)44-33)26-19-24(39-4)11-13-28(26)41-17-8-7-15-35(2)16-18-40-25-12-14-29-30(20-25)43-22-42-29/h5-6,9-14,19-20,34H,7-8,15-18,21-22H2,1-4H3
• InChIKey: PODWNRUXURQOJU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one?

The IUPAC name of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one (CID 67937255) is 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one.

What is the SMILES notation for 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one?

The canonical SMILES for 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one is COc1ccc(OCCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2(NCC(C)=O)Sc3ccccc3N(C)C2=O)c1.

What is the InChIKey of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one?

The InChIKey is PODWNRUXURQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O7S/c1-23(37)21-34-33(32(38)36(3)27-9-5-6-10-31(27)44-33)26-19-24(39-4)11-13-28(26)41-17-8-7-15-35(2)16-18-40-25-12-14-29-30(20-25)43-22-42-29/h5-6,9-14,19-20,34H,7-8,15-18,21-22H2,1-4H3.

What are the key properties of 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one?

2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one has a molecular weight of 621.76 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one is sourced from PubChem (CID 67937255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).