[(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

C17H21N5O2S — CID 92651414

IUPAC[(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
SMILESCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C17H21N5O2S/c1-11-18-19-17-22(11)20-14(12-5-7-13(24-2)8-6-12)15(25-17)16(23)21-9-3-4-10-21/h5-8,14-15,20H,3-4,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyZCIOLVLZFRRJKY-GJZGRUSLSA-N
MW359.46 g/mol
LogP1.98
Rot. Bonds3

About [(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

[(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 (PubChem CID 92651414) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92651414
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name[(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
SMILESCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C17H21N5O2S/c1-11-18-19-17-22(11)20-14(12-5-7-13(24-2)8-6-12)15(25-17)16(23)21-9-3-4-10-21/h5-8,14-15,20H,3-4,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyZCIOLVLZFRRJKY-GJZGRUSLSA-N
XLogP1.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

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)-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
[(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
[(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
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
N,6-bis(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186211
[(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
[(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
(6S,7R)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980856
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40520449
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005424
(6S,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005422

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1.
What is the InChIKey of [(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?
The InChIKey is ZCIOLVLZFRRJKY-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-18-19-17-22(11)20-14(12-5-7-13(24-2)8-6-12)15(25-17)16(23)21-9-3-4-10-21/h5-8,14-15,20H,3-4,9-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 359.46 g/mol, XLogP of 1.98, 3 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-methyl-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 92651414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).