3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide

C12H15N3O2S — CID 72720004

IUPAC3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C12H15N3O2S/c1-7(2)6-9(16)15-12-14-8-4-3-5-13-11(17)10(8)18-12/h6H,3-5H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyJJLJFZCMNHMWGR-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.72
Rot. Bonds2

About 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide

3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide (PubChem CID 72720004) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide
PubChem CID72720004
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C12H15N3O2S/c1-7(2)6-9(16)15-12-14-8-4-3-5-13-11(17)10(8)18-12/h6H,3-5H2,1-2H3,(H,13,17)(H,14,15,16)
InChIKeyJJLJFZCMNHMWGR-UHFFFAOYSA-N
XLogP1.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide?
The IUPAC name of 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide (CID 72720004) is 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide is CC(C)=CC(=O)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide?
The InChIKey is JJLJFZCMNHMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(2)6-9(16)15-12-14-8-4-3-5-13-11(17)10(8)18-12/h6H,3-5H2,1-2H3,(H,13,17)(H,14,15,16).
What are the key properties of 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide?
3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide has a molecular weight of 265.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)but-2-enamide is sourced from PubChem (CID 72720004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).