N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide

C25H28N4O4S2 — CID 10076210

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide (PubChem CID 10076210) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
• PubChem CID: 10076210
• Molecular Formula: C25H28N4O4S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
• SMILES: Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)C2CCS(=O)(=O)CC2)c1
• InChI: InChI=1S/C25H28N4O4S2/c1-16-11-17(2)13-21(12-16)29(24(31)19-7-9-35(32,33)10-8-19)14-23(30)27-20-5-3-18(4-6-20)22-15-34-25(26)28-22/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H2,26,28)(H,27,30)
• InChIKey: FFZUHGZDQKXLQM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide?

The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide (CID 10076210) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide is Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3csc(N)n3)cc2)C(=O)C2CCS(=O)(=O)CC2)c1.

What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide?

The InChIKey is FFZUHGZDQKXLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-16-11-17(2)13-21(12-16)29(24(31)19-7-9-35(32,33)10-8-19)14-23(30)27-20-5-3-18(4-6-20)22-15-34-25(26)28-22/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H2,26,28)(H,27,30).

What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide?

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(3,5-dimethylphenyl)-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 10076210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).