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

C12H14N4O2S — CID 23555060

IUPAC8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2coc(C)n2)CCc2ncsc21
InChIInChI=1S/C12H14N4O2S/c1-7-15-9(5-18-7)16-4-3-8-11(19-6-14-8)10(13-2)12(16)17/h5-6,10,13H,3-4H2,1-2H3
InChIKeyVKNXYGPSKZKQRV-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.29
Rot. Bonds2

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

8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23555060) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23555060
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2coc(C)n2)CCc2ncsc21
InChIInChI=1S/C12H14N4O2S/c1-7-15-9(5-18-7)16-4-3-8-11(19-6-14-8)10(13-2)12(16)17/h5-6,10,13H,3-4H2,1-2H3
InChIKeyVKNXYGPSKZKQRV-UHFFFAOYSA-N
XLogP1.29
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23555060) is 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2coc(C)n2)CCc2ncsc21.
What is the InChIKey of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is VKNXYGPSKZKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7-15-9(5-18-7)16-4-3-8-11(19-6-14-8)10(13-2)12(16)17/h5-6,10,13H,3-4H2,1-2H3.
What are the key properties of 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 278.34 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(2-methyl-1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23555060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).