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

C12H13N3O2S — CID 23554507

IUPAC8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cccs2)CCc2ncoc21
InChIInChI=1S/C12H13N3O2S/c1-13-10-11-8(14-7-17-11)4-5-15(12(10)16)9-3-2-6-18-9/h2-3,6-7,10,13H,4-5H2,1H3
InChIKeyKBYTWQOLYIRIIR-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.59
Rot. Bonds2

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

8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554507) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554507
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cccs2)CCc2ncoc21
InChIInChI=1S/C12H13N3O2S/c1-13-10-11-8(14-7-17-11)4-5-15(12(10)16)9-3-2-6-18-9/h2-3,6-7,10,13H,4-5H2,1H3
InChIKeyKBYTWQOLYIRIIR-UHFFFAOYSA-N
XLogP1.59
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-(methylamino)-6-thiophen-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554519
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-thiazol-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554659
8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554667
8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554671
8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23555070
8-methyl-6-thiophen-3-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 141979217

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554507) is 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2cccs2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is KBYTWQOLYIRIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-13-10-11-8(14-7-17-11)4-5-15(12(10)16)9-3-2-6-18-9/h2-3,6-7,10,13H,4-5H2,1H3.
What are the key properties of 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 263.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).