[(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

C18H22ClN5OS — CID 2428466

IUPAC[(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
SMILESCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyFLQDTJICYBLZSK-JKSUJKDBSA-N
MW391.93 g/mol
LogP3.26
Rot. Bonds2

About [(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

[(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 (PubChem CID 2428466) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID2428466
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name[(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
SMILESCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyFLQDTJICYBLZSK-JKSUJKDBSA-N
XLogP3.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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,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
N,6-bis(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 12007985
6-(4-chlorophenyl)-N-cyclohexyl-N,3-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 3000056
[(6S,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-fluorophenyl)methanone
CID 2389121
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
(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 3688374
(6R,7S)-6-(4-chlorophenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979821
N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186204
(6R,7R)-6-(4-chlorophenyl)-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979834

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)N1CCC(C)CC1)S2.
What is the InChIKey of [(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?
The InChIKey is FLQDTJICYBLZSK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 391.93 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 2428466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).