N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

C35H38F3N5O2S — CID 90439594

About N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (PubChem CID 90439594) has the molecular formula C35H38F3N5O2S and a molecular weight of 649.78 g/mol. Its IUPAC name is N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• PubChem CID: 90439594
• Molecular Formula: C35H38F3N5O2S
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.27
• IUPAC Name: N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• SMILES: Cc1cccc(N2/C(=N/C(=O)CCC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1C(C)C
• InChI: InChI=1S/C35H38F3N5O2S/c1-22(2)32-24(4)7-6-8-30(32)43-25(5)19-20-46-34(43)40-31(44)18-9-23(3)26-10-12-27(13-11-26)33-39-21-42(41-33)28-14-16-29(17-15-28)45-35(36,37)38/h6-8,10-17,21-23,25H,9,18-20H2,1-5H3/b40-34-
• InChIKey: NZASITRXTUCGAH-UQQUJRAVSA-N
• XLogP: 9.06
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The IUPAC name of N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (CID 90439594) is N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

What is the SMILES notation for N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The canonical SMILES for N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is Cc1cccc(N2/C(=N/C(=O)CCC(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1C(C)C.

What is the InChIKey of N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The InChIKey is NZASITRXTUCGAH-UQQUJRAVSA-N. The full InChI is InChI=1S/C35H38F3N5O2S/c1-22(2)32-24(4)7-6-8-30(32)43-25(5)19-20-46-34(43)40-31(44)18-9-23(3)26-10-12-27(13-11-26)33-39-21-42(41-33)28-14-16-29(17-15-28)45-35(36,37)38/h6-8,10-17,21-23,25H,9,18-20H2,1-5H3/b40-34-.

What are the key properties of N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide has a molecular weight of 649.78 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is sourced from PubChem (CID 90439594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).