N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide

C25H28F2N4O3S — CID 167496790

IUPACN-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)C(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C25H28F2N4O3S/c1-25(2,3)19-8-10-20(11-9-19)31(24(32)30-12-14-35(33)15-13-30)16-17-4-6-18(7-5-17)22-28-29-23(34-22)21(26)27/h4-11,21H,12-16H2,1-3H3
InChIKeyXNVDJMYPPXOZDW-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.16
Rot. Bonds5

About N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide

N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 167496790) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide
PubChem CID167496790
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC NameN-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)C(=O)N2CCS(=O)CC2)cc1
InChIInChI=1S/C25H28F2N4O3S/c1-25(2,3)19-8-10-20(11-9-19)31(24(32)30-12-14-35(33)15-13-30)16-17-4-6-18(7-5-17)22-28-29-23(34-22)21(26)27/h4-11,21H,12-16H2,1-3H3
InChIKeyXNVDJMYPPXOZDW-UHFFFAOYSA-N
XLogP5.16
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(4-ethylphenyl)morpholine-4-carboxamide
CID 160590742
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 170591336
N-(4-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 170591353
1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 167496684
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
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 170591405
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,4-thiazinane-4-carboxamide
CID 167496997
N-(4-tert-butylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;N-(4-tert-butylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 161417906
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894377
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-formylimino-N-phenyl-1,4-thiazinane-4-carboxamide;methoxymethane
CID 171513894
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 159903665
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide
CID 171831881

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide (CID 167496790) is N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide is CC(C)(C)c1ccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)C(=O)N2CCS(=O)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide?
The InChIKey is XNVDJMYPPXOZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-25(2,3)19-8-10-20(11-9-19)31(24(32)30-12-14-35(33)15-13-30)16-17-4-6-18(7-5-17)22-28-29-23(34-22)21(26)27/h4-11,21H,12-16H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide?
N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 167496790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).