5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one

C13H20N2OS — CID 20589998

IUPAC5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1CC(C)(C)CCN(c2cccs2)C1=O
InChIInChI=1S/C13H20N2OS/c1-13(2)6-7-15(11-5-4-8-17-11)12(16)10(9-13)14-3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyMTUMCWAQOCFIDJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.49
Rot. Bonds2

About 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one

5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (PubChem CID 20589998) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
PubChem CID20589998
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1CC(C)(C)CCN(c2cccs2)C1=O
InChIInChI=1S/C13H20N2OS/c1-13(2)6-7-15(11-5-4-8-17-11)12(16)10(9-13)14-3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyMTUMCWAQOCFIDJ-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (CID 20589998) is 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is CNC1CC(C)(C)CCN(c2cccs2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The InChIKey is MTUMCWAQOCFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2)6-7-15(11-5-4-8-17-11)12(16)10(9-13)14-3/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one has a molecular weight of 252.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is sourced from PubChem (CID 20589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).