[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

C52H68BrN10O6PS3 — CID 160603428

About [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 160603428) has the molecular formula C52H68BrN10O6PS3 and a molecular weight of 1136.26 g/mol. Its IUPAC name is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 160603428
• Molecular Formula: C52H68BrN10O6PS3
• Molecular Weight: 1136.26 g/mol
• Exact Mass: 1134.34
• IUPAC Name: [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• SMILES: CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1.O=C(CBr)c1cccc(O)c1.P
• InChI: InChI=1S/C25H29N5O3S.C19H29N5OS2.C8H7BrO2.H3P/c26-24-23(22(32)17-2-1-3-21(31)16-17)34-25(28-24)27-18-4-6-19(7-5-18)29-10-8-20(9-11-29)30-12-14-33-15-13-30;1-2-27-18(20)22-19(26)21-15-3-5-16(6-4-15)23-9-7-17(8-10-23)24-11-13-25-14-12-24;9-5-8(11)6-2-1-3-7(10)4-6;/h1-7,16,20,31H,8-15,26H2,(H,27,28);3-6,17H,2,7-14H2,1H3,(H3,20,21,22,26);1-4,10H,5H2;1H3
• InChIKey: REONIBBEPIPSJX-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 207.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.26
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

The IUPAC name of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 160603428) is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

What is the SMILES notation for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

The canonical SMILES for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1.O=C(CBr)c1cccc(O)c1.P.

What is the InChIKey of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

The InChIKey is REONIBBEPIPSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.C19H29N5OS2.C8H7BrO2.H3P/c26-24-23(22(32)17-2-1-3-21(31)16-17)34-25(28-24)27-18-4-6-19(7-5-18)29-10-8-20(9-11-29)30-12-14-33-15-13-30;1-2-27-18(20)22-19(26)21-15-3-5-16(6-4-15)23-9-7-17(8-10-23)24-11-13-25-14-12-24;9-5-8(11)6-2-1-3-7(10)4-6;/h1-7,16,20,31H,8-15,26H2,(H,27,28);3-6,17H,2,7-14H2,1H3,(H3,20,21,22,26);1-4,10H,5H2;1H3.

What are the key properties of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1136.26 g/mol, XLogP of 8.49, 12 rotatable bonds, 6 hydrogen bond donors, and 16 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]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 160603428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).