3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide

C25H25N3O3S — CID 76542742

About 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide

3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide (PubChem CID 76542742) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
• PubChem CID: 76542742
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide
• SMILES: Cc1cccc(-c2sc(C)nc2C(=O)N2CC3CC3C2CNC(=O)C=Cc2ccco2)c1
• InChI: InChI=1S/C25H25N3O3S/c1-15-5-3-6-17(11-15)24-23(27-16(2)32-24)25(30)28-14-18-12-20(18)21(28)13-26-22(29)9-8-19-7-4-10-31-19/h3-11,18,20-21H,12-14H2,1-2H3,(H,26,29)
• InChIKey: YGGSINNDMDZUMY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide (CID 76542742) is 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide is Cc1cccc(-c2sc(C)nc2C(=O)N2CC3CC3C2CNC(=O)C=Cc2ccco2)c1.

What is the InChIKey of 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide?

The InChIKey is YGGSINNDMDZUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15-5-3-6-17(11-15)24-23(27-16(2)32-24)25(30)28-14-18-12-20(18)21(28)13-26-22(29)9-8-19-7-4-10-31-19/h3-11,18,20-21H,12-14H2,1-2H3,(H,26,29).

What are the key properties of 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide?

3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 76542742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).