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

C11H13N5OS2 — CID 23554477

IUPAC8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncsn2)CCc2ncsc21
InChIInChI=1S/C11H13N5OS2/c1-12-9-10-7(13-5-18-10)2-3-16(11(9)17)4-8-14-6-19-15-8/h5-6,9,12H,2-4H2,1H3
InChIKeyQRJGONHIAUHPLV-UHFFFAOYSA-N
MW295.39 g/mol
LogP0.84
Rot. Bonds3

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

8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (PubChem CID 23554477) has the molecular formula C11H13N5OS2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
PubChem CID23554477
Molecular FormulaC11H13N5OS2
Molecular Weight295.39 g/mol
Exact Mass295.06
IUPAC Name8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncsn2)CCc2ncsc21
InChIInChI=1S/C11H13N5OS2/c1-12-9-10-7(13-5-18-10)2-3-16(11(9)17)4-8-14-6-19-15-8/h5-6,9,12H,2-4H2,1H3
InChIKeyQRJGONHIAUHPLV-UHFFFAOYSA-N
XLogP0.84
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554653
8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554476
6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554755
6-(2,3-dihydrothiophen-3-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 71094744
6-(2-bicyclo[2.2.1]heptanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554545
6-(methylamino)-4-(1,2,4-thiadiazol-3-ylmethyl)-1,4-oxazepan-5-one
CID 20590162
6,6-dimethyl-3-(methylamino)-1-(1,2,4-thiadiazol-3-ylmethyl)azepan-2-one
CID 20590079
6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 90941448
N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079691
6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
CID 23554785
3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 89340998
8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554660

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one (CID 23554477) is 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2ncsn2)CCc2ncsc21.
What is the InChIKey of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
The InChIKey is QRJGONHIAUHPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS2/c1-12-9-10-7(13-5-18-10)2-3-16(11(9)17)4-8-14-6-19-15-8/h5-6,9,12H,2-4H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one has a molecular weight of 295.39 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).