N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C21H18F4N4O4S — CID 140894088

IUPACN-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1cccc(F)c1
InChIInChI=1S/C21H18F4N4O4S/c22-16-2-1-3-17(12-16)29(20(30)28-8-10-34(31,32)11-9-28)13-14-4-6-15(7-5-14)18-26-27-19(33-18)21(23,24)25/h1-7,12H,8-11,13H2
InChIKeySQQYQBKVPMNKLL-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.75
Rot. Bonds4

About N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894088) has the molecular formula C21H18F4N4O4S and a molecular weight of 498.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
PubChem CID140894088
Molecular FormulaC21H18F4N4O4S
Molecular Weight498.46 g/mol
Exact Mass498.10
IUPAC NameN-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1cccc(F)c1
InChIInChI=1S/C21H18F4N4O4S/c22-16-2-1-3-17(12-16)29(20(30)28-8-10-34(31,32)11-9-28)13-14-4-6-15(7-5-14)18-26-27-19(33-18)21(23,24)25/h1-7,12H,8-11,13H2
InChIKeySQQYQBKVPMNKLL-UHFFFAOYSA-N
XLogP3.75
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
4-ethyl-N-(3-methoxyphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-carboxamide
CID 140894431
1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 167496684
4-(2-methylpropanoyl)-N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-carboxamide;N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-carboxamide
CID 159266883
CID 169106988
CID 169106988
N-(3-methylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide;N-(3-methylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]morpholine-4-carboxamide
CID 160525923
N-[3-(1,2-dimethylindazol-6-ylidene)cyclohexa-1,5-dien-1-yl]-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 162598422
N-phenyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]pyrrolidine-1-carboxamide;N-phenyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 157312462
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[4-(furan-3-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894279

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of 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) is N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is O=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is SQQYQBKVPMNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O4S/c22-16-2-1-3-17(12-16)29(20(30)28-8-10-34(31,32)11-9-28)13-14-4-6-15(7-5-14)18-26-27-19(33-18)21(23,24)25/h1-7,12H,8-11,13H2.
What are the key properties of N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).