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

C19H24ClN5O2S — CID 40980815

IUPACazepan-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
SMILESCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C19H24ClN5O2S/c1-12-21-22-19-25(12)23-16(13-7-8-15(27-2)14(20)11-13)17(28-19)18(26)24-9-5-3-4-6-10-24/h7-8,11,16-17,23H,3-6,9-10H2,1-2H3/t16-,17-/m1/s1
InChIKeyUGCLOMRSUCRECM-IAGOWNOFSA-N
MW421.95 g/mol
LogP3.41
Rot. Bonds3

About 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

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 (PubChem CID 40980815) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazepan-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
PubChem CID40980815
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Nameazepan-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
SMILESCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C19H24ClN5O2S/c1-12-21-22-19-25(12)23-16(13-7-8-15(27-2)14(20)11-13)17(28-19)18(26)24-9-5-3-4-6-10-24/h7-8,11,16-17,23H,3-6,9-10H2,1-2H3/t16-,17-/m1/s1
InChIKeyUGCLOMRSUCRECM-IAGOWNOFSA-N
XLogP3.41
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(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,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
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-(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
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980767
(6R,7S)-N-(4-bromophenyl)-6-(3-chloro-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980796
[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
6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088264
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980751
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)N2CCCCCC2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is UGCLOMRSUCRECM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-12-21-22-19-25(12)23-16(13-7-8-15(27-2)14(20)11-13)17(28-19)18(26)24-9-5-3-4-6-10-24/h7-8,11,16-17,23H,3-6,9-10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.95 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40980815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).