[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane

C31H41N5O4S — CID 143125209

About [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane

[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane (PubChem CID 143125209) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane.

Molecular Properties

• Compound Name: [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane
• PubChem CID: 143125209
• Molecular Formula: C31H41N5O4S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.29
• IUPAC Name: [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane
• SMILES: CCC.Nc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H33N5O4S.C3H8/c29-27-26(25(35)18-3-8-23-24(16-18)37-15-14-36-23)38-28(31-27)30-19-4-6-20(7-5-19)32-12-9-21(10-13-32)33-11-1-2-22(34)17-33;1-3-2/h3-8,16,21-22,34H,1-2,9-15,17,29H2,(H,30,31);3H2,1-2H3
• InChIKey: YHEAKCPHGBBPAS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane?

The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane (CID 143125209) is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane.

What is the SMILES notation for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane?

The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane is CCC.Nc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane?

The InChIKey is YHEAKCPHGBBPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S.C3H8/c29-27-26(25(35)18-3-8-23-24(16-18)37-15-14-36-23)38-28(31-27)30-19-4-6-20(7-5-19)32-12-9-21(10-13-32)33-11-1-2-22(34)17-33;1-3-2/h3-8,16,21-22,34H,1-2,9-15,17,29H2,(H,30,31);3H2,1-2H3.

What are the key properties of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane?

[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane has a molecular weight of 579.77 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane is sourced from PubChem (CID 143125209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).