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

C11H12N4O2S — CID 23554655

IUPAC8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2nccs2)CCc2ncoc21
InChIInChI=1S/C11H12N4O2S/c1-12-8-9-7(14-6-17-9)2-4-15(10(8)16)11-13-3-5-18-11/h3,5-6,8,12H,2,4H2,1H3
InChIKeySARVBXHPKCJYBW-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.98
Rot. Bonds2

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

8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554655) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554655
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2nccs2)CCc2ncoc21
InChIInChI=1S/C11H12N4O2S/c1-12-8-9-7(14-6-17-9)2-4-15(10(8)16)11-13-3-5-18-11/h3,5-6,8,12H,2,4H2,1H3
InChIKeySARVBXHPKCJYBW-UHFFFAOYSA-N
XLogP0.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554551
8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554553
8-(methylamino)-6-(1,3-oxazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554561
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-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554663
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-4-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23555066
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-(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
2-(4-methyl-1,3-oxazol-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110679953

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554655) is 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2nccs2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is SARVBXHPKCJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-12-8-9-7(14-6-17-9)2-4-15(10(8)16)11-13-3-5-18-11/h3,5-6,8,12H,2,4H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 264.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).