2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one

C31H45N3O3S — CID 54554250

About 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one

2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one (PubChem CID 54554250) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
• PubChem CID: 54554250
• Molecular Formula: C31H45N3O3S
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.32
• IUPAC Name: 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
• SMILES: COc1ccc(OCCCCN(C)C2CCCCC2)c(C2Sc3ccccc3N(CCCN(C)C)C2=O)c1
• InChI: InChI=1S/C31H45N3O3S/c1-32(2)19-12-21-34-27-15-8-9-16-29(27)38-30(31(34)35)26-23-25(36-4)17-18-28(26)37-22-11-10-20-33(3)24-13-6-5-7-14-24/h8-9,15-18,23-24,30H,5-7,10-14,19-22H2,1-4H3
• InChIKey: ZMAYNYUYOFMVJD-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 45.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?

The IUPAC name of 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one (CID 54554250) is 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one.

What is the SMILES notation for 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?

The canonical SMILES for 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one is COc1ccc(OCCCCN(C)C2CCCCC2)c(C2Sc3ccccc3N(CCCN(C)C)C2=O)c1.

What is the InChIKey of 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?

The InChIKey is ZMAYNYUYOFMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-32(2)19-12-21-34-27-15-8-9-16-29(27)38-30(31(34)35)26-23-25(36-4)17-18-28(26)37-22-11-10-20-33(3)24-13-6-5-7-14-24/h8-9,15-18,23-24,30H,5-7,10-14,19-22H2,1-4H3.

What are the key properties of 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one?

2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one has a molecular weight of 539.79 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[cyclohexyl(methyl)amino]butoxy]-5-methoxyphenyl]-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 54554250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).