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

C24H21F3N6O3S2 — CID 171513957

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 171513957) has the molecular formula C24H21F3N6O3S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 171513957
• Molecular Formula: C24H21F3N6O3S2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: [H]N=S1(=O)CCN(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(-c3cncs3)c2)CC1
• InChI: InChI=1S/C24H21F3N6O3S2/c25-19-11-16(22-30-31-23(36-22)21(26)27)4-5-17(19)13-33(24(34)32-6-8-38(28,35)9-7-32)18-3-1-2-15(10-18)20-12-29-14-37-20/h1-5,10-12,14,21,28H,6-9,13H2
• InChIKey: DYTFNZWZRLOEMB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide (CID 171513957) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide is [H]N=S1(=O)CCN(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(-c3cncs3)c2)CC1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is DYTFNZWZRLOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S2/c25-19-11-16(22-30-31-23(36-22)21(26)27)4-5-17(19)13-33(24(34)32-6-8-38(28,35)9-7-32)18-3-1-2-15(10-18)20-12-29-14-37-20/h1-5,10-12,14,21,28H,6-9,13H2.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-imino-1-oxo-N-[3-(1,3-thiazol-5-yl)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 171513957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).