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

C25H31F2N5O2S — CID 142154080

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

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane (PubChem CID 142154080) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
• PubChem CID: 142154080
• Molecular Formula: C25H31F2N5O2S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.22
• IUPAC Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
• SMILES: CCC.COc1c(F)cc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)cc1F
• InChI: InChI=1S/C22H23F2N5O2S.C3H8/c1-28-7-9-29(10-8-28)15-5-3-14(4-6-15)26-22-27-21(25)20(32-22)18(30)13-11-16(23)19(31-2)17(24)12-13;1-3-2/h3-6,11-12H,7-10,25H2,1-2H3,(H,26,27);3H2,1-2H3
• InChIKey: YAZINWRPIJCKMY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-(3,5-difluoro-4-methoxyphenyl)methanone;propane?

The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane (CID 142154080) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane.

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

The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane is CCC.COc1c(F)cc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)cc1F.

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

The InChIKey is YAZINWRPIJCKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S.C3H8/c1-28-7-9-29(10-8-28)15-5-3-14(4-6-15)26-22-27-21(25)20(32-22)18(30)13-11-16(23)19(31-2)17(24)12-13;1-3-2/h3-6,11-12H,7-10,25H2,1-2H3,(H,26,27);3H2,1-2H3.

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

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane has a molecular weight of 503.62 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-(3,5-difluoro-4-methoxyphenyl)methanone;propane is sourced from PubChem (CID 142154080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).