N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

C29H28F2N6O4S — CID 154851819

IUPACN-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESO=C(Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C29H28F2N6O4S/c30-24-9-4-19(15-25(24)31)17-32-27(38)16-26-34-28(36-35-26)21-5-7-23(8-6-21)33-29(39)22-3-1-2-20(14-22)18-37-10-12-42(40,41)13-11-37/h1-9,14-15H,10-13,16-18H2,(H,32,38)(H,33,39)(H,34,35,36)
InChIKeyCMGULNFHCCWFET-UHFFFAOYSA-N
MW594.64 g/mol
LogP3.09
Rot. Bonds9

About N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (PubChem CID 154851819) has the molecular formula C29H28F2N6O4S and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
PubChem CID154851819
Molecular FormulaC29H28F2N6O4S
Molecular Weight594.64 g/mol
Exact Mass594.19
IUPAC NameN-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESO=C(Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C29H28F2N6O4S/c30-24-9-4-19(15-25(24)31)17-32-27(38)16-26-34-28(36-35-26)21-5-7-23(8-6-21)33-29(39)22-3-1-2-20(14-22)18-37-10-12-42(40,41)13-11-37/h1-9,14-15H,10-13,16-18H2,(H,32,38)(H,33,39)(H,34,35,36)
InChIKeyCMGULNFHCCWFET-UHFFFAOYSA-N
XLogP3.09
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide with MolForge

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Related Compounds

N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851777
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 120566098
N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167749307
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 154851797
N-[4-[3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167856754
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
CID 146127070
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 154837853
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (CID 154851819) is N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is O=C(Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The InChIKey is CMGULNFHCCWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4S/c30-24-9-4-19(15-25(24)31)17-32-27(38)16-26-34-28(36-35-26)21-5-7-23(8-6-21)33-29(39)22-3-1-2-20(14-22)18-37-10-12-42(40,41)13-11-37/h1-9,14-15H,10-13,16-18H2,(H,32,38)(H,33,39)(H,34,35,36).
What are the key properties of N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide has a molecular weight of 594.64 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 154851819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).