azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

C24H27N5OS — CID 17088280

IUPACazepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H27N5OS/c1-17-11-13-18(14-12-17)20-21(23(30)28-15-7-2-3-8-16-28)31-24-26-25-22(29(24)27-20)19-9-5-4-6-10-19/h4-6,9-14,20-21,27H,2-3,7-8,15-16H2,1H3
InChIKeyYAFHLFGTVQUECD-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.42
Rot. Bonds3

About azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (PubChem CID 17088280) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
PubChem CID17088280
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Nameazepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H27N5OS/c1-17-11-13-18(14-12-17)20-21(23(30)28-15-7-2-3-8-16-28)31-24-26-25-22(29(24)27-20)19-9-5-4-6-10-19/h4-6,9-14,20-21,27H,2-3,7-8,15-16H2,1H3
InChIKeyYAFHLFGTVQUECD-UHFFFAOYSA-N
XLogP4.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (CID 17088280) is azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is Cc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The InChIKey is YAFHLFGTVQUECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-17-11-13-18(14-12-17)20-21(23(30)28-15-7-2-3-8-16-28)31-24-26-25-22(29(24)27-20)19-9-5-4-6-10-19/h4-6,9-14,20-21,27H,2-3,7-8,15-16H2,1H3.
What are the key properties of azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone has a molecular weight of 433.58 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is sourced from PubChem (CID 17088280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).