[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C27H31N5O4S — CID 11613326

About [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 11613326) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
• PubChem CID: 11613326
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
• SMILES: Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H31N5O4S/c28-26-25(24(33)18-1-6-22-23(17-18)36-16-15-35-22)37-27(30-26)29-19-2-4-20(5-3-19)31-9-7-21(8-10-31)32-11-13-34-14-12-32/h1-6,17,21H,7-16,28H2,(H,29,30)
• InChIKey: RKOGDRHUNQDWFP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 102.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
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-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?

The IUPAC name of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 11613326) is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

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

The canonical SMILES for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is RKOGDRHUNQDWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c28-26-25(24(33)18-1-6-22-23(17-18)36-16-15-35-22)37-27(30-26)29-19-2-4-20(5-3-19)31-9-7-21(8-10-31)32-11-13-34-14-12-32/h1-6,17,21H,7-16,28H2,(H,29,30).

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

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 521.64 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 11613326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).