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

C12H20N4OS — CID 20589891

IUPAC4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2nncs2)CCCC1(C)C
InChIInChI=1S/C12H20N4OS/c1-12(2)5-4-6-16(11(17)10(12)13-3)7-9-15-14-8-18-9/h8,10,13H,4-7H2,1-3H3
InChIKeyKTSNSSWWQJAMQA-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.27
Rot. Bonds3

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

4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 20589891) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID20589891
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2nncs2)CCCC1(C)C
InChIInChI=1S/C12H20N4OS/c1-12(2)5-4-6-16(11(17)10(12)13-3)7-9-15-14-8-18-9/h8,10,13H,4-7H2,1-3H3
InChIKeyKTSNSSWWQJAMQA-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 20589891) is 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2nncs2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is KTSNSSWWQJAMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-12(2)5-4-6-16(11(17)10(12)13-3)7-9-15-14-8-18-9/h8,10,13H,4-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 268.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).