7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

C12H20N4OS — CID 20590216

IUPAC7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2nncs2)C1=O
InChIInChI=1S/C12H20N4OS/c1-12(2)6-4-5-9(13-3)11(17)16(12)7-10-15-14-8-18-10/h8-9,13H,4-7H2,1-3H3
InChIKeyRLZXCFSAJDTBLE-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.42
Rot. Bonds3

About 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 20590216) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID20590216
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2nncs2)C1=O
InChIInChI=1S/C12H20N4OS/c1-12(2)6-4-5-9(13-3)11(17)16(12)7-10-15-14-8-18-10/h8-9,13H,4-7H2,1-3H3
InChIKeyRLZXCFSAJDTBLE-UHFFFAOYSA-N
XLogP1.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 20590216) is 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1CCCC(C)(C)N(Cc2nncs2)C1=O.
What is the InChIKey of 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is RLZXCFSAJDTBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-12(2)6-4-5-9(13-3)11(17)16(12)7-10-15-14-8-18-10/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 268.39 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 7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).