methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride

C27H36ClFN4O5S — CID 140894448

About methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride

methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride (PubChem CID 140894448) has the molecular formula C27H36ClFN4O5S and a molecular weight of 583.13 g/mol. Its IUPAC name is methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
• PubChem CID: 140894448
• Molecular Formula: C27H36ClFN4O5S
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.21
• IUPAC Name: methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
• SMILES: COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)c(F)c1.Cl
• InChI: InChI=1S/C27H35FN4O5S.ClH/c1-19-15-30(16-20(2)29-19)17-21-4-8-24(9-5-21)32(27(34)31-10-12-38(35,36)13-11-31)18-23-7-6-22(14-25(23)28)26(33)37-3;/h4-9,14,19-20,29H,10-13,15-18H2,1-3H3;1H/t19-,20+
• InChIKey: ZVVVDUYPDUJCBI-AMDBCLDASA-N
• XLogP: 3.07
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?

The IUPAC name of methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride (CID 140894448) is methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride.

What is the SMILES notation for methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?

The canonical SMILES for methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)c(F)c1.Cl.

What is the InChIKey of methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?

The InChIKey is ZVVVDUYPDUJCBI-AMDBCLDASA-N. The full InChI is InChI=1S/C27H35FN4O5S.ClH/c1-19-15-30(16-20(2)29-19)17-21-4-8-24(9-5-21)32(27(34)31-10-12-38(35,36)13-11-31)18-23-7-6-22(14-25(23)28)26(33)37-3;/h4-9,14,19-20,29H,10-13,15-18H2,1-3H3;1H/t19-,20+;.

What are the key properties of methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride?

methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride has a molecular weight of 583.13 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 140894448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).