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

C12H14N4OS2 — CID 23555068

IUPAC8-(methylamino)-6-(2-methyl-1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2csc(C)n2)CCc2ncsc21
InChIInChI=1S/C12H14N4OS2/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
InChIKeyQIUKZDLFCDOPBX-UHFFFAOYSA-N
MW294.41 g/mol
LogP1.76
Rot. Bonds2

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

8-(methylamino)-6-(2-methyl-1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23555068) has the molecular formula C12H14N4OS2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 8-(methylamino)-6-(2-methyl-1,3-thiazol-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-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23555068
Molecular FormulaC12H14N4OS2
Molecular Weight294.41 g/mol
Exact Mass294.06
IUPAC Name8-(methylamino)-6-(2-methyl-1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2csc(C)n2)CCc2ncsc21
InChIInChI=1S/C12H14N4OS2/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
InChIKeyQIUKZDLFCDOPBX-UHFFFAOYSA-N
XLogP1.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.76
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-thiazol-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-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23555068) is 8-(methylamino)-6-(2-methyl-1,3-thiazol-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-thiazol-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-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2csc(C)n2)CCc2ncsc21.
What is the InChIKey of 8-(methylamino)-6-(2-methyl-1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is QIUKZDLFCDOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/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-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(2-methyl-1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 294.41 g/mol, XLogP of 1.76, 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-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23555068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).