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

C24H27N5OS — CID 124834475

IUPAC[(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC[C@H]2C)cc1
InChIInChI=1S/C24H27N5OS/c1-16-11-13-18(14-12-16)20-21(23(30)28-15-7-6-8-17(28)2)31-24-26-25-22(29(24)27-20)19-9-4-3-5-10-19/h3-5,9-14,17,20-21,27H,6-8,15H2,1-2H3/t17-,20+,21+/m1/s1
InChIKeyLPGWRXCPBZMJIC-QMMLZNLJSA-N
MW433.58 g/mol
LogP4.41
Rot. Bonds3

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

[(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (PubChem CID 124834475) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
PubChem CID124834475
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name[(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC[C@H]2C)cc1
InChIInChI=1S/C24H27N5OS/c1-16-11-13-18(14-12-16)20-21(23(30)28-15-7-6-8-17(28)2)31-24-26-25-22(29(24)27-20)19-9-4-3-5-10-19/h3-5,9-14,17,20-21,27H,6-8,15H2,1-2H3/t17-,20+,21+/m1/s1
InChIKeyLPGWRXCPBZMJIC-QMMLZNLJSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(2-methylpiperidin-1-yl)methanone
CID 17088288
[(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40980873
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-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-pyrrolidin-1-ylmethanone
CID 40637469
[(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)-N-(3-chloro-2-methylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980434
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)-6-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980735
[(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
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979408
(6S,7R)-6-(4-methylphenyl)-3-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980405

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (CID 124834475) is [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is Cc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC[C@H]2C)cc1.
What is the InChIKey of [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The InChIKey is LPGWRXCPBZMJIC-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16-11-13-18(14-12-16)20-21(23(30)28-15-7-6-8-17(28)2)31-24-26-25-22(29(24)27-20)19-9-4-3-5-10-19/h3-5,9-14,17,20-21,27H,6-8,15H2,1-2H3/t17-,20+,21+/m1/s1.
What are the key properties of [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?
[(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone has a molecular weight of 433.58 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 124834475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).