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

C11H13N5O2S — CID 23555078

IUPAC8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2nsc(C)n2)CCc2ncoc21
InChIInChI=1S/C11H13N5O2S/c1-6-14-11(15-19-6)16-4-3-7-9(18-5-13-7)8(12-2)10(16)17/h5,8,12H,3-4H2,1-2H3
InChIKeyBCTXYXQUSXHRJI-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.68
Rot. Bonds2

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

8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23555078) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23555078
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2nsc(C)n2)CCc2ncoc21
InChIInChI=1S/C11H13N5O2S/c1-6-14-11(15-19-6)16-4-3-7-9(18-5-13-7)8(12-2)10(16)17/h5,8,12H,3-4H2,1-2H3
InChIKeyBCTXYXQUSXHRJI-UHFFFAOYSA-N
XLogP0.68
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23555078) is 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2nsc(C)n2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is BCTXYXQUSXHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-6-14-11(15-19-6)16-4-3-7-9(18-5-13-7)8(12-2)10(16)17/h5,8,12H,3-4H2,1-2H3.
What are the key properties of 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 279.32 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(5-methyl-1,2,4-thiadiazol-3-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23555078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).