3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

C36H40F3N5O2S — CID 147860419

About 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (PubChem CID 147860419) has the molecular formula C36H40F3N5O2S and a molecular weight of 663.81 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• PubChem CID: 147860419
• Molecular Formula: C36H40F3N5O2S
• Molecular Weight: 663.81 g/mol
• Exact Mass: 663.29
• IUPAC Name: 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• SMILES: Cc1cccc(N2/C(=N/C(=O)CC(C)CCc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1C(C)C
• InChI: InChI=1S/C36H40F3N5O2S/c1-23(2)33-25(4)7-6-8-31(33)44-26(5)19-20-47-35(44)41-32(45)21-24(3)9-10-27-11-13-28(14-12-27)34-40-22-43(42-34)29-15-17-30(18-16-29)46-36(37,38)39/h6-8,11-18,22-24,26H,9-10,19-21H2,1-5H3/b41-35-
• InChIKey: HWOVCQMXNRXVRL-LCNSVZBRSA-N
• XLogP: 9.14
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.81
LogP ≤ 5	9.14
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 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The IUPAC name of 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (CID 147860419) is 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

What is the SMILES notation for 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The canonical SMILES for 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is Cc1cccc(N2/C(=N/C(=O)CC(C)CCc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1C(C)C.

What is the InChIKey of 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The InChIKey is HWOVCQMXNRXVRL-LCNSVZBRSA-N. The full InChI is InChI=1S/C36H40F3N5O2S/c1-23(2)33-25(4)7-6-8-31(33)44-26(5)19-20-47-35(44)41-32(45)21-24(3)9-10-27-11-13-28(14-12-27)34-40-22-43(42-34)29-15-17-30(18-16-29)46-36(37,38)39/h6-8,11-18,22-24,26H,9-10,19-21H2,1-5H3/b41-35-.

What are the key properties of 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide has a molecular weight of 663.81 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is sourced from PubChem (CID 147860419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).