8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

C13H15N3O2S — CID 23554660

IUPAC8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2nccs2)CCc2ccoc21
InChIInChI=1S/C13H15N3O2S/c1-14-11-12-9(3-6-18-12)2-5-16(13(11)17)8-10-15-4-7-19-10/h3-4,6-7,11,14H,2,5,8H2,1H3
InChIKeyPZHDCKQMBAUUQU-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.58
Rot. Bonds3

About 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 23554660) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID23554660
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2nccs2)CCc2ccoc21
InChIInChI=1S/C13H15N3O2S/c1-14-11-12-9(3-6-18-12)2-5-16(13(11)17)8-10-15-4-7-19-10/h3-4,6-7,11,14H,2,5,8H2,1H3
InChIKeyPZHDCKQMBAUUQU-UHFFFAOYSA-N
XLogP1.58
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 23554660) is 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CNC1C(=O)N(Cc2nccs2)CCc2ccoc21.
What is the InChIKey of 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is PZHDCKQMBAUUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-14-11-12-9(3-6-18-12)2-5-16(13(11)17)8-10-15-4-7-19-10/h3-4,6-7,11,14H,2,5,8H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 277.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 23554660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).