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

C26H23F3N6O3S — CID 177255550

IUPAC3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccc(-c3cccnc3)c2)C1
InChIInChI=1S/C26H23F3N6O3S/c27-21-12-17(23-33-34-24(38-23)22(28)29)6-7-18(21)13-26(15-39(31,37)10-9-35(26)25(30)36)20-5-1-3-16(11-20)19-4-2-8-32-14-19/h1-8,11-12,14,22,31H,9-10,13,15H2,(H2,30,36)
InChIKeyMYYKJBKLDUGUJC-UHFFFAOYSA-N
MW556.57 g/mol
LogP4.75
Rot. Bonds6

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

3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide (PubChem CID 177255550) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-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-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
PubChem CID177255550
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC Name3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccc(-c3cccnc3)c2)C1
InChIInChI=1S/C26H23F3N6O3S/c27-21-12-17(23-33-34-24(38-23)22(28)29)6-7-18(21)13-26(15-39(31,37)10-9-35(26)25(30)36)20-5-1-3-16(11-20)19-4-2-8-32-14-19/h1-8,11-12,14,22,31H,9-10,13,15H2,(H2,30,36)
InChIKeyMYYKJBKLDUGUJC-UHFFFAOYSA-N
XLogP4.75
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 54.75
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-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide with MolForge

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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-(3-pyridin-3-ylphenyl)-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-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide (CID 177255550) is 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-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-(3-pyridin-3-ylphenyl)-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-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide is [H]N=S1(=O)CCN(C(N)=O)C(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)(c2cccc(-c3cccnc3)c2)C1.
What is the InChIKey of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?
The InChIKey is MYYKJBKLDUGUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c27-21-12-17(23-33-34-24(38-23)22(28)29)6-7-18(21)13-26(15-39(31,37)10-9-35(26)25(30)36)20-5-1-3-16(11-20)19-4-2-8-32-14-19/h1-8,11-12,14,22,31H,9-10,13,15H2,(H2,30,36).
What are the key properties of 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?
3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-3-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 4.75, 6 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-(3-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 177255550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).