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

C18H17FN4OS — CID 54585239

IUPAC[4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCN(C)c1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H17FN4OS/c1-23(2)14-8-6-13(7-9-14)21-18-22-17(20)16(25-18)15(24)11-4-3-5-12(19)10-11/h3-10H,20H2,1-2H3,(H,21,22)
InChIKeyHHQIWGCEHQNJKE-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.90
Rot. Bonds5

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

[4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 54585239) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID54585239
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name[4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCN(C)c1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H17FN4OS/c1-23(2)14-8-6-13(7-9-14)21-18-22-17(20)16(25-18)15(24)11-4-3-5-12(19)10-11/h3-10H,20H2,1-2H3,(H,21,22)
InChIKeyHHQIWGCEHQNJKE-UHFFFAOYSA-N
XLogP3.90
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 54585239) is [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CN(C)c1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1.
What is the InChIKey of [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is HHQIWGCEHQNJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-23(2)14-8-6-13(7-9-14)21-18-22-17(20)16(25-18)15(24)11-4-3-5-12(19)10-11/h3-10H,20H2,1-2H3,(H,21,22).
What are the key properties of [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 356.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(dimethylamino)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 54585239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).