[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone

C36H42N10O2S2 — CID 87889102

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone (PubChem CID 87889102) has the molecular formula C36H42N10O2S2 and a molecular weight of 710.93 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone
• PubChem CID: 87889102
• Molecular Formula: C36H42N10O2S2
• Molecular Weight: 710.93 g/mol
• Exact Mass: 710.29
• IUPAC Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone
• SMILES: COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1-c1sc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
• InChI: InChI=1S/C36H42N10O2S2/c1-43-15-19-45(20-16-43)25-11-7-23(8-12-25)39-35-41-33(37)31(49-35)29-27(5-4-6-28(29)48-3)30(47)32-34(38)42-36(50-32)40-24-9-13-26(14-10-24)46-21-17-44(2)18-22-46/h4-14H,15-22,37-38H2,1-3H3,(H,39,41)(H,40,42)
• InChIKey: VZTAKNFAUVFEGO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 141.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.93
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone?

The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone (CID 87889102) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone.

What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone?

The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone is COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1-c1sc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N.

What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone?

The InChIKey is VZTAKNFAUVFEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O2S2/c1-43-15-19-45(20-16-43)25-11-7-23(8-12-25)39-35-41-33(37)31(49-35)29-27(5-4-6-28(29)48-3)30(47)32-34(38)42-36(50-32)40-24-9-13-26(14-10-24)46-21-17-44(2)18-22-46/h4-14H,15-22,37-38H2,1-3H3,(H,39,41)(H,40,42).

What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone?

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone has a molecular weight of 710.93 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-3-methoxyphenyl]methanone is sourced from PubChem (CID 87889102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).