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

C12H13N3O2S — CID 23554656

IUPAC8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2nccs2)CCc2ccoc21
InChIInChI=1S/C12H13N3O2S/c1-13-9-10-8(3-6-17-10)2-5-15(11(9)16)12-14-4-7-18-12/h3-4,6-7,9,13H,2,5H2,1H3
InChIKeyXDDMEAWTRIUBDQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.59
Rot. Bonds2

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

8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 23554656) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID23554656
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(c2nccs2)CCc2ccoc21
InChIInChI=1S/C12H13N3O2S/c1-13-9-10-8(3-6-17-10)2-5-15(11(9)16)12-14-4-7-18-12/h3-4,6-7,9,13H,2,5H2,1H3
InChIKeyXDDMEAWTRIUBDQ-UHFFFAOYSA-N
XLogP1.59
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 23554656) is 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CNC1C(=O)N(c2nccs2)CCc2ccoc21.
What is the InChIKey of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is XDDMEAWTRIUBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-13-9-10-8(3-6-17-10)2-5-15(11(9)16)12-14-4-7-18-12/h3-4,6-7,9,13H,2,5H2,1H3.
What are the key properties of 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 263.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 23554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).