N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C44H47F5N6O9S2 — CID 158968259

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)CN)cc2)C(=O)N2CCS(=O)(=O)CC2)c(F)c1.Cc1ccc(N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)C(=O)N2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C23H23F4N3O5S.C21H24FN3O4S/c1-15-2-7-19(18(24)12-15)30(22(33)29-8-10-36(34,35)11-9-29)14-16-3-5-17(6-4-16)20(31)13-28-21(32)23(25,26)27;1-15-2-7-19(18(22)12-15)25(21(27)24-8-10-30(28,29)11-9-24)14-16-3-5-17(6-4-16)20(26)13-23/h2-7,12H,8-11,13-14H2,1H3,(H,28,32);2-7,12H,8-11,13-14,23H2,1H3
InChIKeyJNMDJOBTFCNUTL-UHFFFAOYSA-N
MW963.02 g/mol
LogP4.98
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 158968259) has the molecular formula C44H47F5N6O9S2 and a molecular weight of 963.02 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
PubChem CID158968259
Molecular FormulaC44H47F5N6O9S2
Molecular Weight963.02 g/mol
Exact Mass962.28
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESCc1ccc(N(Cc2ccc(C(=O)CN)cc2)C(=O)N2CCS(=O)(=O)CC2)c(F)c1.Cc1ccc(N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)C(=O)N2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C23H23F4N3O5S.C21H24FN3O4S/c1-15-2-7-19(18(24)12-15)30(22(33)29-8-10-36(34,35)11-9-29)14-16-3-5-17(6-4-16)20(31)13-28-21(32)23(25,26)27;1-15-2-7-19(18(22)12-15)25(21(27)24-8-10-30(28,29)11-9-24)14-16-3-5-17(6-4-16)20(26)13-23/h2-7,12H,8-11,13-14H2,1H3,(H,28,32);2-7,12H,8-11,13-14,23H2,1H3
InChIKeyJNMDJOBTFCNUTL-UHFFFAOYSA-N
XLogP4.98
TPSA204.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500963.02
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(6R,9aS)-N-(4-acetylphenyl)-6-(benzylsulfinylmethyl)-8-[2-(3-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 60035555
(6R,9aS)-N-(4-acetylphenyl)-6-(benzylsulfonylmethyl)-8-[2-(3-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 60035590
4-[[4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-N-[[4-(methanesulfonamido)phenyl]methyl]benzamide
CID 67038552
(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 91108268
N-[4-[[(2S,6R)-4-benzyl-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 134584975
(6S,9aS)-N-(4-acetylphenyl)-6-(benzylsulfonylmethyl)-8-[2-(3-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 140494928
(6S,9aS)-N-(4-acetylphenyl)-6-(benzylsulfinylmethyl)-8-[2-(3-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 140494929
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
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
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
N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894574
N-[4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894988

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 158968259) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is Cc1ccc(N(Cc2ccc(C(=O)CN)cc2)C(=O)N2CCS(=O)(=O)CC2)c(F)c1.Cc1ccc(N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2)C(=O)N2CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is JNMDJOBTFCNUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O5S.C21H24FN3O4S/c1-15-2-7-19(18(24)12-15)30(22(33)29-8-10-36(34,35)11-9-29)14-16-3-5-17(6-4-16)20(31)13-28-21(32)23(25,26)27;1-15-2-7-19(18(22)12-15)25(21(27)24-8-10-30(28,29)11-9-24)14-16-3-5-17(6-4-16)20(26)13-23/h2-7,12H,8-11,13-14H2,1H3,(H,28,32);2-7,12H,8-11,13-14,23H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 963.02 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluoro-4-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 158968259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).