N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C33H37F3N6O5S — CID 140894436

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894436) has the molecular formula C33H37F3N6O5S and a molecular weight of 686.76 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894436
• Molecular Formula: C33H37F3N6O5S
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.25
• IUPAC Name: N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(F)c1
• InChI: InChI=1S/C33H37F3N6O5S/c34-29-20-26(31(43)37-38-32(44)30(35)36)8-9-27(29)23-42(33(45)41-16-18-48(46,47)19-17-41)28-10-6-25(7-11-28)22-40-14-12-39(13-15-40)21-24-4-2-1-3-5-24/h1-11,20,30H,12-19,21-23H2,(H,37,43)(H,38,44)
• InChIKey: DXASCEVQIIGYKR-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894436) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(F)c1.

What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is DXASCEVQIIGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O5S/c34-29-20-26(31(43)37-38-32(44)30(35)36)8-9-27(29)23-42(33(45)41-16-18-48(46,47)19-17-41)28-10-6-25(7-11-28)22-40-14-12-39(13-15-40)21-24-4-2-1-3-5-24/h1-11,20,30H,12-19,21-23H2,(H,37,43)(H,38,44).

What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 686.76 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).