methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate

C24H33N5O5S — CID 154989686

About methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate

methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 154989686) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
• PubChem CID: 154989686
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(N3CCN(C)CC3)cc2)nc1
• InChI: InChI=1S/C24H33N5O5S/c1-26-9-11-27(12-10-26)21-5-7-22(8-6-21)29(24(31)28-13-15-35(32,33)16-14-28)18-20-4-3-19(17-25-20)23(30)34-2/h3-8,17,32-33H,9-16,18H2,1-2H3
• InChIKey: LBLSNJKRLHJABP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	2.81
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 methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate (CID 154989686) is methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCS(O)(O)CC2)c2ccc(N3CCN(C)CC3)cc2)nc1.

What is the InChIKey of methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate?

The InChIKey is LBLSNJKRLHJABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-26-9-11-27(12-10-26)21-5-7-22(8-6-21)29(24(31)28-13-15-35(32,33)16-14-28)18-20-4-3-19(17-25-20)23(30)34-2/h3-8,17,32-33H,9-16,18H2,1-2H3.

What are the key properties of methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate?

methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 154989686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).