3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C13H20N4OS — CID 23554925

IUPAC3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(c2nsc(C)n2)C1=O
InChIInChI=1S/C13H20N4OS/c1-8-15-13(16-19-8)17-11-5-3-4-9(11)6-7-10(14-2)12(17)18/h9-11,14H,3-7H2,1-2H3
InChIKeyLWDFQTWLGVFVAQ-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.73
Rot. Bonds2

About 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554925) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554925
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(c2nsc(C)n2)C1=O
InChIInChI=1S/C13H20N4OS/c1-8-15-13(16-19-8)17-11-5-3-4-9(11)6-7-10(14-2)12(17)18/h9-11,14H,3-7H2,1-2H3
InChIKeyLWDFQTWLGVFVAQ-UHFFFAOYSA-N
XLogP1.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one with MolForge

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Related Compounds

1-(furan-3-yl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23555019
1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554439
6-(methylamino)-4-(5-methyl-1,2,4-thiadiazol-3-yl)-1,4-oxazepan-5-one
CID 20590182
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554946
1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23555016
3-(methylamino)-1-(1,3-thiazol-4-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554981
4,4-dimethyl-3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)azepan-2-one
CID 20589909
1-(6-bicyclo[3.2.1]octanylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23555023
1-(4,5-dihydro-1,3-oxazol-4-ylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 71173599
1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 90725296
1-(2-bicyclo[2.2.1]heptanyl)-3-(methylamino)azepan-2-one;1-(6-bicyclo[3.2.1]octanyl)-3-(methylamino)azepan-2-one
CID 161066266
1-(cycloheptylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;1-(cyclopentylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(oxepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 160575337

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554925) is 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(c2nsc(C)n2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is LWDFQTWLGVFVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-8-15-13(16-19-8)17-11-5-3-4-9(11)6-7-10(14-2)12(17)18/h9-11,14H,3-7H2,1-2H3.
What are the key properties of 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 280.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(5-methyl-1,2,4-thiadiazol-3-yl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).