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

C13H20N4OS — CID 23554931

IUPAC3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2nncs2)C1=O
InChIInChI=1S/C13H20N4OS/c1-14-10-6-5-9-3-2-4-11(9)17(13(10)18)7-12-16-15-8-19-12/h8-11,14H,2-7H2,1H3
InChIKeyUWUHPOYYMYMEGW-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.42
Rot. Bonds3

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

3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554931) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554931
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(Cc2nncs2)C1=O
InChIInChI=1S/C13H20N4OS/c1-14-10-6-5-9-3-2-4-11(9)17(13(10)18)7-12-16-15-8-19-12/h8-11,14H,2-7H2,1H3
InChIKeyUWUHPOYYMYMEGW-UHFFFAOYSA-N
XLogP1.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554931) is 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(Cc2nncs2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is UWUHPOYYMYMEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-14-10-6-5-9-3-2-4-11(9)17(13(10)18)7-12-16-15-8-19-12/h8-11,14H,2-7H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 280.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).