N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide

C26H28N2O3S — CID 100636467

About N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100636467) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 100636467
• Molecular Formula: C26H28N2O3S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.18
• IUPAC Name: N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C26H28N2O3S/c1-17-7-5-8-21(13-17)25(29)28-24(15-23-9-6-12-32-23)26(30)27-20(4)16-31-22-11-10-18(2)19(3)14-22/h5-15,20H,16H2,1-4H3,(H,27,30)(H,28,29)/b24-15-/t20-/m1/s1
• InChIKey: HJFVWWJYXXEGAV-ZOLHPDHPSA-N
• XLogP: 5.03
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (CID 100636467) is N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccc(C)c(C)c2)c1.

What is the InChIKey of N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The InChIKey is HJFVWWJYXXEGAV-ZOLHPDHPSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17-7-5-8-21(13-17)25(29)28-24(15-23-9-6-12-32-23)26(30)27-20(4)16-31-22-11-10-18(2)19(3)14-22/h5-15,20H,16H2,1-4H3,(H,27,30)(H,28,29)/b24-15-/t20-/m1/s1.

What are the key properties of N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 448.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100636467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).