[(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

C24H26ClN5O2S — CID 40980873

IUPAC[(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
SMILESCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC[C@@H]2C)cc1Cl
InChIInChI=1S/C24H26ClN5O2S/c1-15-8-6-7-13-29(15)23(31)21-20(17-11-12-19(32-2)18(25)14-17)28-30-22(26-27-24(30)33-21)16-9-4-3-5-10-16/h3-5,9-12,14-15,20-21,28H,6-8,13H2,1-2H3/t15-,20-,21-/m0/s1
InChIKeyJNNCWLOWTZCVNP-JHVJFLLYSA-N
MW484.03 g/mol
LogP4.77
Rot. Bonds4

About [(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

[(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 (PubChem CID 40980873) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID40980873
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name[(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
SMILESCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC[C@@H]2C)cc1Cl
InChIInChI=1S/C24H26ClN5O2S/c1-15-8-6-7-13-29(15)23(31)21-20(17-11-12-19(32-2)18(25)14-17)28-30-22(26-27-24(30)33-21)16-9-4-3-5-10-16/h3-5,9-12,14-15,20-21,28H,6-8,13H2,1-2H3/t15-,20-,21-/m0/s1
InChIKeyJNNCWLOWTZCVNP-JHVJFLLYSA-N
XLogP4.77
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 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,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
[(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
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
(6R,7S)-6-(3-chloro-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 40979602
6-(3-chloro-4-methoxyphenyl)-N-(2-methylpropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088292
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2-fluorophenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979595
6-(3-chloro-4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332488
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980919
[(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,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980755
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCC[C@@H]2C)cc1Cl.
What is the InChIKey of [(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?
The InChIKey is JNNCWLOWTZCVNP-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-15-8-6-7-13-29(15)23(31)21-20(17-11-12-19(32-2)18(25)14-17)28-30-22(26-27-24(30)33-21)16-9-4-3-5-10-16/h3-5,9-12,14-15,20-21,28H,6-8,13H2,1-2H3/t15-,20-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 484.03 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 40980873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).