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

C23H26FN5OS — CID 11305223

IUPAC[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H26FN5OS/c1-28(2)18-10-12-29(13-11-18)19-8-6-17(7-9-19)26-23-27-22(25)21(31-23)20(30)15-4-3-5-16(24)14-15/h3-9,14,18H,10-13,25H2,1-2H3,(H,26,27)
InChIKeyCPIGFPQYIPVUNW-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.37
Rot. Bonds6

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

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 11305223) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID11305223
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H26FN5OS/c1-28(2)18-10-12-29(13-11-18)19-8-6-17(7-9-19)26-23-27-22(25)21(31-23)20(30)15-4-3-5-16(24)14-15/h3-9,14,18H,10-13,25H2,1-2H3,(H,26,27)
InChIKeyCPIGFPQYIPVUNW-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-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 11305223) is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is CPIGFPQYIPVUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-28(2)18-10-12-29(13-11-18)19-8-6-17(7-9-19)26-23-27-22(25)21(31-23)20(30)15-4-3-5-16(24)14-15/h3-9,14,18H,10-13,25H2,1-2H3,(H,26,27).
What are the key properties of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11305223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).