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

C13H19N3O2S — CID 23554639

IUPAC8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCSC2)CCc2ncoc21
InChIInChI=1S/C13H19N3O2S/c1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h8-9,11,14H,2-7H2,1H3
InChIKeyDDMPUGQHOVYSNC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.07
Rot. Bonds3

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

8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554639) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554639
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCSC2)CCc2ncoc21
InChIInChI=1S/C13H19N3O2S/c1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h8-9,11,14H,2-7H2,1H3
InChIKeyDDMPUGQHOVYSNC-UHFFFAOYSA-N
XLogP1.07
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(methylamino)-6-(thiolan-3-ylmethyl)-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
8-(Methylamino)-4,5,6,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554467
8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554479
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
6-(1-bicyclo[2.2.1]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554535
6-(2-bicyclo[2.2.1]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554539
6-(3-bicyclo[4.1.0]heptanyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554547

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554639) is 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CCSC2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is DDMPUGQHOVYSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h8-9,11,14H,2-7H2,1H3.
What are the key properties of 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 281.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).