[(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

C22H23N5O2S — CID 40637469

IUPAC[(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
SMILESCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H23N5O2S/c1-29-17-11-9-15(10-12-17)18-19(21(28)26-13-5-6-14-26)30-22-24-23-20(27(22)25-18)16-7-3-2-4-8-16/h2-4,7-12,18-19,25H,5-6,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyKAWKQZWZZDWTHL-OALUTQOASA-N
MW421.53 g/mol
LogP3.34
Rot. Bonds4

About [(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

[(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 (PubChem CID 40637469) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID40637469
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name[(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
SMILESCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H23N5O2S/c1-29-17-11-9-15(10-12-17)18-19(21(28)26-13-5-6-14-26)30-22-24-23-20(27(22)25-18)16-7-3-2-4-8-16/h2-4,7-12,18-19,25H,5-6,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyKAWKQZWZZDWTHL-OALUTQOASA-N
XLogP3.34
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

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
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
[(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
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,7R)-6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 40980921
[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
CID 22332482
6-(4-methoxyphenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078713
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
[(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
(6R,7S)-N-(2,6-dimethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651548
(6R,7S)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981029

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC2)cc1.
What is the InChIKey of [(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?
The InChIKey is KAWKQZWZZDWTHL-OALUTQOASA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-29-17-11-9-15(10-12-17)18-19(21(28)26-13-5-6-14-26)30-22-24-23-20(27(22)25-18)16-7-3-2-4-8-16/h2-4,7-12,18-19,25H,5-6,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 421.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 40637469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).