2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride

C28H40Cl2N4O5S — CID 67936789

About 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride

2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride (PubChem CID 67936789) has the molecular formula C28H40Cl2N4O5S and a molecular weight of 615.62 g/mol. Its IUPAC name is 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride
• PubChem CID: 67936789
• Molecular Formula: C28H40Cl2N4O5S
• Molecular Weight: 615.62 g/mol
• Exact Mass: 614.21
• IUPAC Name: 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride
• SMILES: COc1ccc(OCCCN2CCN(CCO)CC2)c(C2(NCC(C)=O)Sc3ccccc3N(C)C2=O)c1.Cl.Cl
• InChI: InChI=1S/C28H38N4O5S.2ClH/c1-21(34)20-29-28(27(35)30(2)24-7-4-5-8-26(24)38-28)23-19-22(36-3)9-10-25(23)37-18-6-11-31-12-14-32(15-13-31)16-17-33;;/h4-5,7-10,19,29,33H,6,11-18,20H2,1-3H3;2*1H
• InChIKey: KLCQLXBQIJBYHO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride?

The IUPAC name of 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride (CID 67936789) is 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride.

What is the SMILES notation for 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride?

The canonical SMILES for 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride is COc1ccc(OCCCN2CCN(CCO)CC2)c(C2(NCC(C)=O)Sc3ccccc3N(C)C2=O)c1.Cl.Cl.

What is the InChIKey of 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride?

The InChIKey is KLCQLXBQIJBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S.2ClH/c1-21(34)20-29-28(27(35)30(2)24-7-4-5-8-26(24)38-28)23-19-22(36-3)9-10-25(23)37-18-6-11-31-12-14-32(15-13-31)16-17-33;;/h4-5,7-10,19,29,33H,6,11-18,20H2,1-3H3;2*1H.

What are the key properties of 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride?

2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride has a molecular weight of 615.62 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride is sourced from PubChem (CID 67936789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).