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

C25H29N7O3S — CID 71207903

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

2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (PubChem CID 71207903) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• PubChem CID: 71207903
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• SMILES: CCCN1c2cc(C(N)=O)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
• InChI: InChI=1S/C25H29N7O3S/c1-3-10-32-21-15-17(24(26)33)4-9-20(21)23-22(36(32,34)35)16-27-25(29-23)28-18-5-7-19(8-6-18)31-13-11-30(2)12-14-31/h4-9,15-16H,3,10-14H2,1-2H3,(H2,26,33)(H,27,28,29)
• InChIKey: VZKLXGNZEZBXCG-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 124.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (CID 71207903) is 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

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

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is CCCN1c2cc(C(N)=O)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O.

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

The InChIKey is VZKLXGNZEZBXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-3-10-32-21-15-17(24(26)33)4-9-20(21)23-22(36(32,34)35)16-27-25(29-23)28-18-5-7-19(8-6-18)31-13-11-30(2)12-14-31/h4-9,15-16H,3,10-14H2,1-2H3,(H2,26,33)(H,27,28,29).

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

2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is sourced from PubChem (CID 71207903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).