4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

C11H18N4OS — CID 20589939

IUPAC4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2nncs2)CCCC1C
InChIInChI=1S/C11H18N4OS/c1-8-4-3-5-15(11(16)10(8)12-2)6-9-14-13-7-17-9/h7-8,10,12H,3-6H2,1-2H3
InChIKeyFVYQXUKJGBCVBV-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.88
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 20589939) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID20589939
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2nncs2)CCCC1C
InChIInChI=1S/C11H18N4OS/c1-8-4-3-5-15(11(16)10(8)12-2)6-9-14-13-7-17-9/h7-8,10,12H,3-6H2,1-2H3
InChIKeyFVYQXUKJGBCVBV-UHFFFAOYSA-N
XLogP0.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Methylpropyl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
CID 138032846
3-(Methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20589796
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
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
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
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)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 20589939) is 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2nncs2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is FVYQXUKJGBCVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8-4-3-5-15(11(16)10(8)12-2)6-9-14-13-7-17-9/h7-8,10,12H,3-6H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
4-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 254.36 g/mol, XLogP of 0.88, 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)azepan-2-one is sourced from PubChem (CID 20589939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).