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

C11H12N4OS2 — CID 23554665

IUPAC8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cscn2)CCc2ncsc21
InChIInChI=1S/C11H12N4OS2/c1-12-9-10-7(13-6-18-10)2-3-15(11(9)16)8-4-17-5-14-8/h4-6,9,12H,2-3H2,1H3
InChIKeyQKKVIGLKZCUQBL-UHFFFAOYSA-N
MW280.38 g/mol
LogP1.45
Rot. Bonds2

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

8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23554665) has the molecular formula C11H12N4OS2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23554665
Molecular FormulaC11H12N4OS2
Molecular Weight280.38 g/mol
Exact Mass280.05
IUPAC Name8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(c2cscn2)CCc2ncsc21
InChIInChI=1S/C11H12N4OS2/c1-12-9-10-7(13-6-18-10)2-3-15(11(9)16)8-4-17-5-14-8/h4-6,9,12H,2-3H2,1H3
InChIKeyQKKVIGLKZCUQBL-UHFFFAOYSA-N
XLogP1.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(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-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23554665) is 8-(methylamino)-6-(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-(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-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(c2cscn2)CCc2ncsc21.
What is the InChIKey of 8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is QKKVIGLKZCUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS2/c1-12-9-10-7(13-6-18-10)2-3-15(11(9)16)8-4-17-5-14-8/h4-6,9,12H,2-3H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1,3-thiazol-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 280.38 g/mol, XLogP of 1.45, 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-4-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).