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

C31H40N8O3S — CID 71208163

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

N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (PubChem CID 71208163) has the molecular formula C31H40N8O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• PubChem CID: 71208163
• Molecular Formula: C31H40N8O3S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.29
• IUPAC Name: N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• SMILES: CCCN1c2cc(C(=O)NC3CCC(N)CC3)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
• InChI: InChI=1S/C31H40N8O3S/c1-3-14-39-27-19-21(30(40)34-23-7-5-22(32)6-8-23)4-13-26(27)29-28(43(39,41)42)20-33-31(36-29)35-24-9-11-25(12-10-24)38-17-15-37(2)16-18-38/h4,9-13,19-20,22-23H,3,5-8,14-18,32H2,1-2H3,(H,34,40)(H,33,35,36)
• InChIKey: OGZWIERTVZHXGU-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (CID 71208163) is N-(4-aminocyclohexyl)-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 N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The canonical SMILES for N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is CCCN1c2cc(C(=O)NC3CCC(N)CC3)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O.

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

The InChIKey is OGZWIERTVZHXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3S/c1-3-14-39-27-19-21(30(40)34-23-7-5-22(32)6-8-23)4-13-26(27)29-28(43(39,41)42)20-33-31(36-29)35-24-9-11-25(12-10-24)38-17-15-37(2)16-18-38/h4,9-13,19-20,22-23H,3,5-8,14-18,32H2,1-2H3,(H,34,40)(H,33,35,36).

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

N-(4-aminocyclohexyl)-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 604.78 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-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 71208163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).