(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea

C36H39F3N6O3S — CID 90438799

About (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (PubChem CID 90438799) has the molecular formula C36H39F3N6O3S and a molecular weight of 692.81 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• PubChem CID: 90438799
• Molecular Formula: C36H39F3N6O3S
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.28
• IUPAC Name: (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• SMILES: COc1ccc(C(C)C)c(N2/C(=N/C(=O)NC3CCCC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1
• InChI: InChI=1S/C36H39F3N6O3S/c1-22(2)29-17-16-28(47-4)20-32(29)45-23(3)18-19-49-35(45)42-34(46)41-31-7-5-6-30(31)24-8-10-25(11-9-24)33-40-21-44(43-33)26-12-14-27(15-13-26)48-36(37,38)39/h8-17,20-23,30-31H,5-7,18-19H2,1-4H3,(H,41,46)/b42-35-
• InChIKey: KLHYPDBDSDPYIM-LLRJKHIDSA-N
• XLogP: 8.70
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea?

The IUPAC name of (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (CID 90438799) is (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is COc1ccc(C(C)C)c(N2/C(=N/C(=O)NC3CCCC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1.

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

The InChIKey is KLHYPDBDSDPYIM-LLRJKHIDSA-N. The full InChI is InChI=1S/C36H39F3N6O3S/c1-22(2)29-17-16-28(47-4)20-32(29)45-23(3)18-19-49-35(45)42-34(46)41-31-7-5-6-30(31)24-8-10-25(11-9-24)33-40-21-44(43-33)26-12-14-27(15-13-26)48-36(37,38)39/h8-17,20-23,30-31H,5-7,18-19H2,1-4H3,(H,41,46)/b42-35-.

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

(1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea has a molecular weight of 692.81 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is sourced from PubChem (CID 90438799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).