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

C13H17N3O2S — CID 71094722

IUPAC6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2C=CSC2)CCc2ncoc21
InChIInChI=1S/C13H17N3O2S/c1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h3,5,8-9,11,14H,2,4,6-7H2,1H3
InChIKeyFLZUGIZIFCXMEZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.20
Rot. Bonds3

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

6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 71094722) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID71094722
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2C=CSC2)CCc2ncoc21
InChIInChI=1S/C13H17N3O2S/c1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h3,5,8-9,11,14H,2,4,6-7H2,1H3
InChIKeyFLZUGIZIFCXMEZ-UHFFFAOYSA-N
XLogP1.20
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-(methylamino)-6-[[methyl(propyl)amino]methyl]-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 20590186
8-(methylamino)-6-propyl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 20590198
6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 22984977
6-(cyclobutylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 22985014
8-(methylamino)-6-(thiepan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23516868
6-(1,2-dihydropyridazin-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23516872
8-(Methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554467
8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554483
8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554523
8-(methylamino)-6-(1,3-oxazol-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554563
8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554567
8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554571

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 71094722) is 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[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]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2C=CSC2)CCc2ncoc21.
What is the InChIKey of 6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is FLZUGIZIFCXMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/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]oxazolo[4,5-d]azepin-7-one?
6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 279.37 g/mol, XLogP of 1.20, 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]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 71094722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).