(7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C25H22N4O2S — CID 126203309

IUPAC(7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OCc2nnc3n2N=C(c2ccc(C)cc2)[C@H](c2ccccc2)S3)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-8-10-18(11-9-17)23-24(19-6-4-3-5-7-19)32-25-27-26-22(29(25)28-23)16-31-21-14-12-20(30-2)13-15-21/h3-15,24H,16H2,1-2H3/t24-/m0/s1
InChIKeyVPLRFNJJSCZTQQ-DEOSSOPVSA-N
MW442.54 g/mol
LogP5.27
Rot. Bonds6

About (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 126203309) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID126203309
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OCc2nnc3n2N=C(c2ccc(C)cc2)[C@H](c2ccccc2)S3)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-8-10-18(11-9-17)23-24(19-6-4-3-5-7-19)32-25-27-26-22(29(25)28-23)16-31-21-14-12-20(30-2)13-15-21/h3-15,24H,16H2,1-2H3/t24-/m0/s1
InChIKeyVPLRFNJJSCZTQQ-DEOSSOPVSA-N
XLogP5.27
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 126203309) is (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(OCc2nnc3n2N=C(c2ccc(C)cc2)[C@H](c2ccccc2)S3)cc1.
What is the InChIKey of (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VPLRFNJJSCZTQQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-8-10-18(11-9-17)23-24(19-6-4-3-5-7-19)32-25-27-26-22(29(25)28-23)16-31-21-14-12-20(30-2)13-15-21/h3-15,24H,16H2,1-2H3/t24-/m0/s1.
What are the key properties of (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 442.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 126203309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).