N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide

C26H32F4N6O4S — CID 140894407

About N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894407) has the molecular formula C26H32F4N6O4S and a molecular weight of 600.64 g/mol. Its IUPAC name is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894407
• Molecular Formula: C26H32F4N6O4S
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: NNC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3CCN(CC(F)(F)F)CC3)cc2)c(F)c1
• InChI: InChI=1S/C26H32F4N6O4S/c27-23-15-20(24(37)32-31)3-4-21(23)17-36(25(38)35-11-13-41(39,40)14-12-35)22-5-1-19(2-6-22)16-33-7-9-34(10-8-33)18-26(28,29)30/h1-6,15H,7-14,16-18,31H2,(H,32,37)
• InChIKey: DJAGRXFWAGOTEC-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide (CID 140894407) is N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide is NNC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3CCN(CC(F)(F)F)CC3)cc2)c(F)c1.

What is the InChIKey of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is DJAGRXFWAGOTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N6O4S/c27-23-15-20(24(37)32-31)3-4-21(23)17-36(25(38)35-11-13-41(39,40)14-12-35)22-5-1-19(2-6-22)16-33-7-9-34(10-8-33)18-26(28,29)30/h1-6,15H,7-14,16-18,31H2,(H,32,37).

What are the key properties of N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide?

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).