methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate

C32H37FN4O5S — CID 140894064

About methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate

methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate (PubChem CID 140894064) has the molecular formula C32H37FN4O5S and a molecular weight of 608.74 g/mol. Its IUPAC name is methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
• PubChem CID: 140894064
• Molecular Formula: C32H37FN4O5S
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.25
• IUPAC Name: methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
• SMILES: COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(F)c1
• InChI: InChI=1S/C32H37FN4O5S/c1-42-31(38)27-9-10-28(30(33)21-27)24-37(32(39)36-17-19-43(40,41)20-18-36)29-11-7-26(8-12-29)23-35-15-13-34(14-16-35)22-25-5-3-2-4-6-25/h2-12,21H,13-20,22-24H2,1H3
• InChIKey: GVKPMSDRAPIURV-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 90.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate?

The IUPAC name of methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate (CID 140894064) is methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate.

What is the SMILES notation for methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate?

The canonical SMILES for methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(F)c1.

What is the InChIKey of methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate?

The InChIKey is GVKPMSDRAPIURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O5S/c1-42-31(38)27-9-10-28(30(33)21-27)24-37(32(39)36-17-19-43(40,41)20-18-36)29-11-7-26(8-12-29)23-35-15-13-34(14-16-35)22-25-5-3-2-4-6-25/h2-12,21H,13-20,22-24H2,1H3.

What are the key properties of methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate?

methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate has a molecular weight of 608.74 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).