N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide

C20H23Cl2N3O2S — CID 55539128

About N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 55539128) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide
• PubChem CID: 55539128
• Molecular Formula: C20H23Cl2N3O2S
• Molecular Weight: 440.40 g/mol
• Exact Mass: 439.09
• IUPAC Name: N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide
• SMILES: C=CCN(C(=O)CCNC(=O)C(C)(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C20H23Cl2N3O2S/c1-5-10-25(17(26)8-9-23-18(27)20(2,3)4)19-24-16(12-28-19)13-6-7-14(21)15(22)11-13/h5-7,11-12H,1,8-10H2,2-4H3,(H,23,27)
• InChIKey: KENVTYMIFPIPAN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 55539128) is N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide is C=CCN(C(=O)CCNC(=O)C(C)(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide?

The InChIKey is KENVTYMIFPIPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c1-5-10-25(17(26)8-9-23-18(27)20(2,3)4)19-24-16(12-28-19)13-6-7-14(21)15(22)11-13/h5-7,11-12H,1,8-10H2,2-4H3,(H,23,27).

What are the key properties of N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide?

N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 440.40 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55539128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).