3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide

C20H19F3N6O3S — CID 177255583

IUPAC3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccnc2)C1
InChIInChI=1S/C20H19F3N6O3S/c21-15-8-12(17-27-28-18(32-17)16(22)23)3-4-13(15)9-20(14-2-1-5-26-10-14)11-33(25,31)7-6-29(20)19(24)30/h1-5,8,10,16,25H,6-7,9,11H2,(H2,24,30)
InChIKeyPGKRKSBTMFKVBA-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.09
Rot. Bonds5

About 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide

3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide (PubChem CID 177255583) has the molecular formula C20H19F3N6O3S and a molecular weight of 480.47 g/mol. Its IUPAC name is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide
PubChem CID177255583
Molecular FormulaC20H19F3N6O3S
Molecular Weight480.47 g/mol
Exact Mass480.12
IUPAC Name3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccnc2)C1
InChIInChI=1S/C20H19F3N6O3S/c21-15-8-12(17-27-28-18(32-17)16(22)23)3-4-13(15)9-20(14-2-1-5-26-10-14)11-33(25,31)7-6-29(20)19(24)30/h1-5,8,10,16,25H,6-7,9,11H2,(H2,24,30)
InChIKeyPGKRKSBTMFKVBA-UHFFFAOYSA-N
XLogP3.09
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide?
The IUPAC name of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide (CID 177255583) is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide is [H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccnc2)C1.
What is the InChIKey of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide?
The InChIKey is PGKRKSBTMFKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3S/c21-15-8-12(17-27-28-18(32-17)16(22)23)3-4-13(15)9-20(14-2-1-5-26-10-14)11-33(25,31)7-6-29(20)19(24)30/h1-5,8,10,16,25H,6-7,9,11H2,(H2,24,30).
What are the key properties of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide?
3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-pyridin-3-yl-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 177255583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).