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

C52H68BrN10O4PS3 — CID 162174624

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

[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 162174624) has the molecular formula C52H68BrN10O4PS3 and a molecular weight of 1104.26 g/mol. Its IUPAC name is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 162174624
• Molecular Formula: C52H68BrN10O4PS3
• Molecular Weight: 1104.26 g/mol
• Exact Mass: 1102.35
• IUPAC Name: [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• SMILES: CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1.O=C(CBr)c1cccc(O)c1.P
• InChI: InChI=1S/C25H29N5O2S.C19H29N5S2.C8H7BrO2.H3P/c26-24-23(22(32)17-4-3-5-21(31)16-17)33-25(28-24)27-18-6-8-19(9-7-18)30-14-10-20(11-15-30)29-12-1-2-13-29;1-2-26-18(20)22-19(25)21-15-5-7-16(8-6-15)24-13-9-17(10-14-24)23-11-3-4-12-23;9-5-8(11)6-2-1-3-7(10)4-6;/h3-9,16,20,31H,1-2,10-15,26H2,(H,27,28);5-8,17H,2-4,9-14H2,1H3,(H3,20,21,22,25);1-4,10H,5H2;1H3
• InChIKey: ZOFOARHUHQYDMN-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 188.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.26
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 162174624) is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

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

The canonical SMILES for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2)sc1C(=O)c1cccc(O)c1.O=C(CBr)c1cccc(O)c1.P.

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

The InChIKey is ZOFOARHUHQYDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S.C19H29N5S2.C8H7BrO2.H3P/c26-24-23(22(32)17-4-3-5-21(31)16-17)33-25(28-24)27-18-6-8-19(9-7-18)30-14-10-20(11-15-30)29-12-1-2-13-29;1-2-26-18(20)22-19(25)21-15-5-7-16(8-6-15)24-13-9-17(10-14-24)23-11-3-4-12-23;9-5-8(11)6-2-1-3-7(10)4-6;/h3-9,16,20,31H,1-2,10-15,26H2,(H,27,28);5-8,17H,2-4,9-14H2,1H3,(H3,20,21,22,25);1-4,10H,5H2;1H3.

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

[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1104.26 g/mol, XLogP of 10.01, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 162174624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).