N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C35H41F3N6O5S — CID 140894557

IUPACN-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1Cc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2F)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C35H41F3N6O5S/c1-24-19-41(21-26-6-4-3-5-7-26)20-25(2)43(24)22-27-8-12-30(13-9-27)44(35(47)42-14-16-50(48,49)17-15-42)23-29-11-10-28(18-31(29)36)33(45)39-40-34(46)32(37)38/h3-13,18,24-25,32H,14-17,19-23H2,1-2H3,(H,39,45)(H,40,46)/t24-,25+
InChIKeyMOZSYIOQAPAJID-PLQXJYEYSA-N
MW714.81 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894557) has the molecular formula C35H41F3N6O5S and a molecular weight of 714.81 g/mol. Its IUPAC name is N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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 NameN-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID140894557
Molecular FormulaC35H41F3N6O5S
Molecular Weight714.81 g/mol
Exact Mass714.28
IUPAC NameN-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1Cc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2F)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C35H41F3N6O5S/c1-24-19-41(21-26-6-4-3-5-7-26)20-25(2)43(24)22-27-8-12-30(13-9-27)44(35(47)42-14-16-50(48,49)17-15-42)23-29-11-10-28(18-31(29)36)33(45)39-40-34(46)32(37)38/h3-13,18,24-25,32H,14-17,19-23H2,1-2H3,(H,39,45)(H,40,46)/t24-,25+
InChIKeyMOZSYIOQAPAJID-PLQXJYEYSA-N
XLogP3.80
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.81
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894557) is N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)C[C@H](C)N1Cc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)F)cc2F)C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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 MOZSYIOQAPAJID-PLQXJYEYSA-N. The full InChI is InChI=1S/C35H41F3N6O5S/c1-24-19-41(21-26-6-4-3-5-7-26)20-25(2)43(24)22-27-8-12-30(13-9-27)44(35(47)42-14-16-50(48,49)17-15-42)23-29-11-10-28(18-31(29)36)33(45)39-40-34(46)32(37)38/h3-13,18,24-25,32H,14-17,19-23H2,1-2H3,(H,39,45)(H,40,46)/t24-,25+.
What are the key properties of N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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 714.81 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-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 140894557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).