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

C13H17N3OS2 — CID 71094744

IUPAC6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2C=CSC2)CCc2ncsc21
InChIInChI=1S/C13H17N3OS2/c1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9/h3,5,8-9,11,14H,2,4,6-7H2,1H3
InChIKeyUVNKZOXVXCQCLQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.66
Rot. Bonds3

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

6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 71094744) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID71094744
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2C=CSC2)CCc2ncsc21
InChIInChI=1S/C13H17N3OS2/c1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9/h3,5,8-9,11,14H,2,4,6-7H2,1H3
InChIKeyUVNKZOXVXCQCLQ-UHFFFAOYSA-N
XLogP1.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-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 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 71094744) is 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2C=CSC2)CCc2ncsc21.
What is the InChIKey of 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is UVNKZOXVXCQCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9/h3,5,8-9,11,14H,2,4,6-7H2,1H3.
What are the key properties of 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 295.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 71094744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).