[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C23H26FN5OS — CID 10296969

IUPAC[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H26FN5OS/c1-15(2)28-10-12-29(13-11-28)19-8-6-18(7-9-19)26-23-27-22(25)21(31-23)20(30)16-4-3-5-17(24)14-16/h3-9,14-15H,10-13,25H2,1-2H3,(H,26,27)
InChIKeyGEMXKMCPUVAFOM-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.37
Rot. Bonds6

About [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10296969) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10296969
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H26FN5OS/c1-15(2)28-10-12-29(13-11-28)19-8-6-18(7-9-19)26-23-27-22(25)21(31-23)20(30)16-4-3-5-17(24)14-16/h3-9,14-15H,10-13,25H2,1-2H3,(H,26,27)
InChIKeyGEMXKMCPUVAFOM-UHFFFAOYSA-N
XLogP4.37
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10296969) is [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is GEMXKMCPUVAFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-15(2)28-10-12-29(13-11-28)19-8-6-18(7-9-19)26-23-27-22(25)21(31-23)20(30)16-4-3-5-17(24)14-16/h3-9,14-15H,10-13,25H2,1-2H3,(H,26,27).
What are the key properties of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 439.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10296969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).