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

C25H24F3N5O3S2 — CID 167496997

About 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

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 (PubChem CID 167496997) has the molecular formula C25H24F3N5O3S2 and a molecular weight of 563.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167496997
• Molecular Formula: C25H24F3N5O3S2
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.13
• IUPAC Name: 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
• SMILES: CC(C)c1nc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)CC3)cc2s1
• InChI: InChI=1S/C25H24F3N5O3S2/c1-14(2)24-29-19-6-5-17(12-20(19)37-24)33(25(34)32-7-9-38(35)10-8-32)13-16-4-3-15(11-18(16)26)22-30-31-23(36-22)21(27)28/h3-6,11-12,14,21H,7-10,13H2,1-2H3
• InChIKey: ZJCQHSZYUBQFPZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1nc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)CC3)cc2s1.

What is the InChIKey of 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?

The InChIKey is ZJCQHSZYUBQFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S2/c1-14(2)24-29-19-6-5-17(12-20(19)37-24)33(25(34)32-7-9-38(35)10-8-32)13-16-4-3-15(11-18(16)26)22-30-31-23(36-22)21(27)28/h3-6,11-12,14,21H,7-10,13H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 563.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-oxo-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 167496997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).