N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide

C28H35N7O2S — CID 90146210

About N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide

N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (PubChem CID 90146210) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• PubChem CID: 90146210
• Molecular Formula: C28H35N7O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• SMILES: CCCN1Sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2-c2ccc(C(=O)NCCOC)cc21
• InChI: InChI=1S/C28H35N7O2S/c1-4-12-35-24-18-20(27(36)29-11-17-37-3)5-10-23(24)26-25(38-35)19-30-28(32-26)31-21-6-8-22(9-7-21)34-15-13-33(2)14-16-34/h5-10,18-19H,4,11-17H2,1-3H3,(H,29,36)(H,30,31,32)
• InChIKey: RESHCGBFMPFRMS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (CID 90146210) is N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is CCCN1Sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2-c2ccc(C(=O)NCCOC)cc21.

What is the InChIKey of N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The InChIKey is RESHCGBFMPFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-4-12-35-24-18-20(27(36)29-11-17-37-3)5-10-23(24)26-25(38-35)19-30-28(32-26)31-21-6-8-22(9-7-21)34-15-13-33(2)14-16-34/h5-10,18-19H,4,11-17H2,1-3H3,(H,29,36)(H,30,31,32).

What are the key properties of N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is sourced from PubChem (CID 90146210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).