[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone

C25H28N4O4S — CID 87954974

About [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone

[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone (PubChem CID 87954974) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone
• PubChem CID: 87954974
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone
• SMILES: CC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)C3=COC=C(C4=CC=CCC4)O3)s2)cc1
• InChI: InChI=1S/C25H28N4O4S/c1-16(2)27-12-13-32-19-10-8-18(9-11-19)28-25-29-24(26)23(34-25)22(30)21-15-31-14-20(33-21)17-6-4-3-5-7-17/h3-4,6,8-11,14-16,27H,5,7,12-13,26H2,1-2H3,(H,28,29)
• InChIKey: SOYMRPJZJPFEKH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 107.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?

The IUPAC name of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone (CID 87954974) is [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone.

What is the SMILES notation for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?

The canonical SMILES for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone is CC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)C3=COC=C(C4=CC=CCC4)O3)s2)cc1.

What is the InChIKey of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?

The InChIKey is SOYMRPJZJPFEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16(2)27-12-13-32-19-10-8-18(9-11-19)28-25-29-24(26)23(34-25)22(30)21-15-31-14-20(33-21)17-6-4-3-5-7-17/h3-4,6,8-11,14-16,27H,5,7,12-13,26H2,1-2H3,(H,28,29).

What are the key properties of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?

[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone has a molecular weight of 480.59 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone is sourced from PubChem (CID 87954974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).