N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide

C22H24F4N2O6S — CID 162598415

IUPACN-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
SMILESCOC(OC)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C22H24F4N2O6S/c1-32-20(33-2)15-3-4-16(19(23)13-15)14-28(21(29)27-9-11-35(30,31)12-10-27)17-5-7-18(8-6-17)34-22(24,25)26/h3-8,13,20H,9-12,14H2,1-2H3
InChIKeyXYEZCHSMMKFSMF-UHFFFAOYSA-N
MW520.50 g/mol
LogP3.87
Rot. Bonds7

About N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide

N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 162598415) has the molecular formula C22H24F4N2O6S and a molecular weight of 520.50 g/mol. Its IUPAC name is N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
PubChem CID162598415
Molecular FormulaC22H24F4N2O6S
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC NameN-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
SMILESCOC(OC)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C22H24F4N2O6S/c1-32-20(33-2)15-3-4-16(19(23)13-15)14-28(21(29)27-9-11-35(30,31)12-10-27)17-5-7-18(8-6-17)34-22(24,25)26/h3-8,13,20H,9-12,14H2,1-2H3
InChIKeyXYEZCHSMMKFSMF-UHFFFAOYSA-N
XLogP3.87
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
CID 140894566
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
CID 140894414
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(3-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894051
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894183
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (CID 162598415) is N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is COC(OC)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is XYEZCHSMMKFSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O6S/c1-32-20(33-2)15-3-4-16(19(23)13-15)14-28(21(29)27-9-11-35(30,31)12-10-27)17-5-7-18(8-6-17)34-22(24,25)26/h3-8,13,20H,9-12,14H2,1-2H3.
What are the key properties of N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?
N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 520.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethoxymethyl)-2-fluorophenyl]methyl]-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 162598415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).