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

C12H14N4O2S — CID 23554476

IUPAC8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncsn2)CCc2ccoc21
InChIInChI=1S/C12H14N4O2S/c1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-14-7-19-15-9/h3,5,7,10,13H,2,4,6H2,1H3
InChIKeyVXZFJDGQTRGWQK-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.98
Rot. Bonds3

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

8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 23554476) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID23554476
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ncsn2)CCc2ccoc21
InChIInChI=1S/C12H14N4O2S/c1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-14-7-19-15-9/h3,5,7,10,13H,2,4,6H2,1H3
InChIKeyVXZFJDGQTRGWQK-UHFFFAOYSA-N
XLogP0.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 23554476) is 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CNC1C(=O)N(Cc2ncsn2)CCc2ccoc21.
What is the InChIKey of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is VXZFJDGQTRGWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-14-7-19-15-9/h3,5,7,10,13H,2,4,6H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
8-(methylamino)-6-(1,2,4-thiadiazol-3-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 278.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 23554476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).