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

C56H76BrN10O2PS3 — CID 157075108

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 157075108) has the molecular formula C56H76BrN10O2PS3 and a molecular weight of 1128.37 g/mol. Its IUPAC name is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 157075108
• Molecular Formula: C56H76BrN10O2PS3
• Molecular Weight: 1128.37 g/mol
• Exact Mass: 1126.42
• IUPAC Name: [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• SMILES: CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1.P
• InChI: InChI=1S/C27H33N5OS.C20H31N5S2.C9H9BrO.H3P/c1-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-2-4-15-31;1-2-27-19(21)23-20(26)22-16-6-8-17(9-7-16)25-14-10-18(11-15-25)24-12-4-3-5-13-24;1-7-3-2-4-8(5-7)9(11)6-10;/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30);6-9,18H,2-5,10-15H2,1H3,(H3,21,22,23,26);2-5H,6H2,1H3;1H3
• InChIKey: ACWOGPNJKPCMOR-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 148.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.37
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 157075108) is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

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

The canonical SMILES for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1.P.

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

The InChIKey is ACWOGPNJKPCMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS.C20H31N5S2.C9H9BrO.H3P/c1-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-2-4-15-31;1-2-27-19(21)23-20(26)22-16-6-8-17(9-7-16)25-14-10-18(11-15-25)24-12-4-3-5-13-24;1-7-3-2-4-8(5-7)9(11)6-10;/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30);6-9,18H,2-5,10-15H2,1H3,(H3,21,22,23,26);2-5H,6H2,1H3;1H3.

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1128.37 g/mol, XLogP of 12.00, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 157075108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).