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

C11H18N4OS — CID 20590122

IUPAC6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)CN(Cc2nncs2)C1=O
InChIInChI=1S/C11H18N4OS/c1-8-3-4-9(12-2)11(16)15(5-8)6-10-14-13-7-17-10/h7-9,12H,3-6H2,1-2H3
InChIKeyYIPTVPAJRQKDJR-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.88
Rot. Bonds3

About 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 20590122) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID20590122
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)CN(Cc2nncs2)C1=O
InChIInChI=1S/C11H18N4OS/c1-8-3-4-9(12-2)11(16)15(5-8)6-10-14-13-7-17-10/h7-9,12H,3-6H2,1-2H3
InChIKeyYIPTVPAJRQKDJR-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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 20590122) is 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1CCC(C)CN(Cc2nncs2)C1=O.
What is the InChIKey of 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is YIPTVPAJRQKDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8-3-4-9(12-2)11(16)15(5-8)6-10-14-13-7-17-10/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
6-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 6-methyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).