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

C14H22N4OS — CID 21366194

IUPAC4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(Cc2nncs2)C2CCCC2CC1C
InChIInChI=1S/C14H22N4OS/c1-9-6-10-4-3-5-11(10)18(14(19)13(9)15-2)7-12-17-16-8-20-12/h8-11,13,15H,3-7H2,1-2H3
InChIKeyBNBLMIPEZAJWKE-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.66
Rot. Bonds3

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

4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 21366194) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-methyl-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 Name4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID21366194
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(Cc2nncs2)C2CCCC2CC1C
InChIInChI=1S/C14H22N4OS/c1-9-6-10-4-3-5-11(10)18(14(19)13(9)15-2)7-12-17-16-8-20-12/h8-11,13,15H,3-7H2,1-2H3
InChIKeyBNBLMIPEZAJWKE-UHFFFAOYSA-N
XLogP1.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-(Methylamino)-3-(1,3,4-thiadiazol-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 20589837
4,4-Dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20589891
4-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20589939
5,5-Dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20589989
5-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590032
6,6-Dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590081
6-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590122
7,7-Dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590216
7-Methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590258
3-(Methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554931

Frequently Asked Questions

What is the IUPAC name of 4-methyl-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 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 21366194) is 4-methyl-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 4-methyl-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 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1C(=O)N(Cc2nncs2)C2CCCC2CC1C.
What is the InChIKey of 4-methyl-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 BNBLMIPEZAJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-9-6-10-4-3-5-11(10)18(14(19)13(9)15-2)7-12-17-16-8-20-12/h8-11,13,15H,3-7H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
4-methyl-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 294.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 21366194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).