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

C18H23N5OS — CID 40980925

IUPACazepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)N1CCCCCC1)S2
InChIInChI=1S/C18H23N5OS/c1-13-19-20-18-23(13)21-15(14-9-5-4-6-10-14)16(25-18)17(24)22-11-7-2-3-8-12-22/h4-6,9-10,15-16,21H,2-3,7-8,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyLGTDAIHMXCJEBS-JKSUJKDBSA-N
MW357.48 g/mol
LogP2.75
Rot. Bonds2

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

azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (PubChem CID 40980925) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is azepan-1-yl-[(6S,7R)-3-methyl-6-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-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
PubChem CID40980925
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Nameazepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)N1CCCCCC1)S2
InChIInChI=1S/C18H23N5OS/c1-13-19-20-18-23(13)21-15(14-9-5-4-6-10-14)16(25-18)17(24)22-11-7-2-3-8-12-22/h4-6,9-10,15-16,21H,2-3,7-8,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyLGTDAIHMXCJEBS-JKSUJKDBSA-N
XLogP2.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone with MolForge

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Related Compounds

[(6R,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 92651313
[(6S,7R)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 92651496
azepan-1-yl-[(6R,7R)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 40978987
azepan-1-yl-[(6R,7R)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 92651425
[(6S,7S)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-pyrrolidin-1-ylmethanone
CID 92651414
3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
CID 4771080
[(6S,7S)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-pyrrolidin-1-ylmethanone
CID 40637469
[(6S,7R)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
CID 40980945
azepan-1-yl-[(6R,7R)-6-(3-chloro-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 40980815
azepan-1-yl-[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 17088242
[(6S,7S)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 40980676
[(6S,7R)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone
CID 2428466

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(6S,7R)-3-methyl-6-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-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (CID 40980925) is azepan-1-yl-[(6S,7R)-3-methyl-6-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-[(6S,7R)-3-methyl-6-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-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is Cc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)N1CCCCCC1)S2.
What is the InChIKey of azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The InChIKey is LGTDAIHMXCJEBS-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-13-19-20-18-23(13)21-15(14-9-5-4-6-10-14)16(25-18)17(24)22-11-7-2-3-8-12-22/h4-6,9-10,15-16,21H,2-3,7-8,11-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone has a molecular weight of 357.48 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is sourced from PubChem (CID 40980925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).