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

C22H20F4N4O5S — CID 140894051

IUPACN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(3-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCOc1cccc(N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C22H20F4N4O5S/c1-34-17-4-2-3-16(12-17)30(21(31)29-7-9-36(32,33)10-8-29)13-15-6-5-14(11-18(15)23)19-27-28-20(35-19)22(24,25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyODFYQCREDAZNNU-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.76
Rot. Bonds5

About 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

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 (PubChem CID 140894051) has the molecular formula C22H20F4N4O5S and a molecular weight of 528.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(3-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID140894051
Molecular FormulaC22H20F4N4O5S
Molecular Weight528.48 g/mol
Exact Mass528.11
IUPAC NameN-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(3-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCOc1cccc(N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C22H20F4N4O5S/c1-34-17-4-2-3-16(12-17)30(21(31)29-7-9-36(32,33)10-8-29)13-15-6-5-14(11-18(15)23)19-27-28-20(35-19)22(24,25)26/h2-6,11-12H,7-10,13H2,1H3
InChIKeyODFYQCREDAZNNU-UHFFFAOYSA-N
XLogP3.76
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
CID 170591379
N-[[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 162598419
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894088
4-ethyl-N-(3-methoxyphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-carboxamide
CID 140894431
4-tert-butyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 140894608
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
1,1-dioxo-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894438
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
N-[3-(1-methylindazol-6-yl)phenyl]-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894813
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)C(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 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?
The InChIKey is ODFYQCREDAZNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O5S/c1-34-17-4-2-3-16(12-17)30(21(31)29-7-9-36(32,33)10-8-29)13-15-6-5-14(11-18(15)23)19-27-28-20(35-19)22(24,25)26/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 528.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140894051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).