[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane

C54H75BrN6O10S2 — CID 158070506

About [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane

[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane (PubChem CID 158070506) has the molecular formula C54H75BrN6O10S2 and a molecular weight of 1112.26 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane.

Molecular Properties

• Compound Name: [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane
• PubChem CID: 158070506
• Molecular Formula: C54H75BrN6O10S2
• Molecular Weight: 1112.26 g/mol
• Exact Mass: 1110.42
• IUPAC Name: [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane
• SMILES: CC.CC.CC(C)N(CCOc1ccc(NCS)cc1)C(=O)OC(C)(C)C.CC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1.O=C(CBr)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O4S.C17H28N2O3S.C10H9BrO3.2C2H6/c1-14(2)25-9-10-29-17-6-4-16(5-7-17)26-23-27-22(24)21(32-23)20(28)15-3-8-18-19(13-15)31-12-11-30-18;1-13(2)19(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)18-12-23;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;2*1-2/h3-8,13-14,25H,9-12,24H2,1-2H3,(H,26,27);6-9,13,18,23H,10-12H2,1-5H3;1-2,5H,3-4,6H2;2*1-2H3
• InChIKey: FLTMQGWJSSLJDH-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 194.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.26
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane?

The IUPAC name of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane (CID 158070506) is [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane.

What is the SMILES notation for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane?

The canonical SMILES for [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane is CC.CC.CC(C)N(CCOc1ccc(NCS)cc1)C(=O)OC(C)(C)C.CC(C)NCCOc1ccc(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1.O=C(CBr)c1ccc2c(c1)OCCO2.

What is the InChIKey of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane?

The InChIKey is FLTMQGWJSSLJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S.C17H28N2O3S.C10H9BrO3.2C2H6/c1-14(2)25-9-10-29-17-6-4-16(5-7-17)26-23-27-22(24)21(32-23)20(28)15-3-8-18-19(13-15)31-12-11-30-18;1-13(2)19(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)18-12-23;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;2*1-2/h3-8,13-14,25H,9-12,24H2,1-2H3,(H,26,27);6-9,13,18,23H,10-12H2,1-5H3;1-2,5H,3-4,6H2;2*1-2H3.

What are the key properties of [4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane?

[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane has a molecular weight of 1112.26 g/mol, XLogP of 11.95, 18 rotatable bonds, 5 hydrogen bond donors, and 17 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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;tert-butyl N-propan-2-yl-N-[2-[4-(sulfanylmethylamino)phenoxy]ethyl]carbamate;ethane is sourced from PubChem (CID 158070506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).