4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

C30H31F4N5O4S — CID 175065879

About 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 175065879) has the molecular formula C30H31F4N5O4S and a molecular weight of 633.67 g/mol. Its IUPAC name is 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 175065879
• Molecular Formula: C30H31F4N5O4S
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.20
• IUPAC Name: 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
• SMILES: O=S1(=O)CCN(Cc2cn(CCCCc3ccc(OCc4coc(C=Cc5ccc(C(F)(F)F)cc5F)n4)cc3)nn2)CC1
• InChI: InChI=1S/C30H31F4N5O4S/c31-28-17-24(30(32,33)34)8-6-23(28)7-11-29-35-26(21-43-29)20-42-27-9-4-22(5-10-27)3-1-2-12-39-19-25(36-37-39)18-38-13-15-44(40,41)16-14-38/h4-11,17,19,21H,1-3,12-16,18,20H2
• InChIKey: XVDMYWRMWTVIQB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 103.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 175065879) is 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2cn(CCCCc3ccc(OCc4coc(C=Cc5ccc(C(F)(F)F)cc5F)n4)cc3)nn2)CC1.

What is the InChIKey of 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is XVDMYWRMWTVIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N5O4S/c31-28-17-24(30(32,33)34)8-6-23(28)7-11-29-35-26(21-43-29)20-42-27-9-4-22(5-10-27)3-1-2-12-39-19-25(36-37-39)18-38-13-15-44(40,41)16-14-38/h4-11,17,19,21H,1-3,12-16,18,20H2.

What are the key properties of 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?

4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 633.67 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 175065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).