4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide

C27H31FN2O4S — CID 163542152

IUPAC4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1ccc(/C=C/c2nc(COc3ccc(CCCCN4CCS(=O)(=O)CC4)cc3)co2)c(F)c1
InChIInChI=1S/C27H31FN2O4S/c1-21-5-8-23(26(28)18-21)9-12-27-29-24(20-34-27)19-33-25-10-6-22(7-11-25)4-2-3-13-30-14-16-35(31,32)17-15-30/h5-12,18,20H,2-4,13-17,19H2,1H3/b12-9+
InChIKeyFBZZFQSJCZFFMS-FMIVXFBMSA-N
MW498.62 g/mol
LogP4.92
Rot. Bonds10

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

4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 163542152) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide
PubChem CID163542152
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1ccc(/C=C/c2nc(COc3ccc(CCCCN4CCS(=O)(=O)CC4)cc3)co2)c(F)c1
InChIInChI=1S/C27H31FN2O4S/c1-21-5-8-23(26(28)18-21)9-12-27-29-24(20-34-27)19-33-25-10-6-22(7-11-25)4-2-3-13-30-14-16-35(31,32)17-15-30/h5-12,18,20H,2-4,13-17,19H2,1H3/b12-9+
InChIKeyFBZZFQSJCZFFMS-FMIVXFBMSA-N
XLogP4.92
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363
4-[1-[4-[4-[[2-[(E)-2-(2,4-difluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]butan-2-one
CID 10278926
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 155093404
3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile
CID 175067879
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 69423438
2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 139970230
(Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine
CID 142575671
tert-butyl N-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]carbamate
CID 148558055
2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175061576
diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate
CID 163692748
2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 22009756

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide (CID 163542152) is 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide is Cc1ccc(/C=C/c2nc(COc3ccc(CCCCN4CCS(=O)(=O)CC4)cc3)co2)c(F)c1.
What is the InChIKey of 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is FBZZFQSJCZFFMS-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-21-5-8-23(26(28)18-21)9-12-27-29-24(20-34-27)19-33-25-10-6-22(7-11-25)4-2-3-13-30-14-16-35(31,32)17-15-30/h5-12,18,20H,2-4,13-17,19H2,1H3/b12-9+.
What are the key properties of 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide?
4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 498.62 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 163542152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).