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

C10H16N4OS — CID 20589796

IUPAC3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2nncs2)C1=O
InChIInChI=1S/C10H16N4OS/c1-11-8-4-2-3-5-14(10(8)15)6-9-13-12-7-16-9/h7-8,11H,2-6H2,1H3
InChIKeyMFUZLCZUSMBFAR-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.64
Rot. Bonds3

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

3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 20589796) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID20589796
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2nncs2)C1=O
InChIInChI=1S/C10H16N4OS/c1-11-8-4-2-3-5-14(10(8)15)6-9-13-12-7-16-9/h7-8,11H,2-6H2,1H3
InChIKeyMFUZLCZUSMBFAR-UHFFFAOYSA-N
XLogP0.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 20589796) is 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1CCCCN(Cc2nncs2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is MFUZLCZUSMBFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-11-8-4-2-3-5-14(10(8)15)6-9-13-12-7-16-9/h7-8,11H,2-6H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 240.33 g/mol, XLogP of 0.64, 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)azepan-2-one is sourced from PubChem (CID 20589796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).