N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

C23H26FN5OS — CID 71840289

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2csc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C23H26FN5OS/c1-27(2)18-9-7-17(8-10-18)15-25-22(30)20-16-31-23(26-20)29-13-11-28(12-14-29)21-6-4-3-5-19(21)24/h3-10,16H,11-15H2,1-2H3,(H,25,30)
InChIKeyQWKSPLGALFQHLE-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.60
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71840289) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID71840289
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2csc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C23H26FN5OS/c1-27(2)18-9-7-17(8-10-18)15-25-22(30)20-16-31-23(26-20)29-13-11-28(12-14-29)21-6-4-3-5-19(21)24/h3-10,16H,11-15H2,1-2H3,(H,25,30)
InChIKeyQWKSPLGALFQHLE-UHFFFAOYSA-N
XLogP3.60
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 71840291
N-[(2,5-dimethylphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840295
2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80568894
N-[(4-chlorophenyl)methyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161103
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443698
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161039
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-1,3-thiazole-4-carboxamide
CID 117083677
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161069
[2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 53161140
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213263
N-[(3-fluorophenyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840393
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109121392

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (CID 71840289) is N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is CN(C)c1ccc(CNC(=O)c2csc(N3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QWKSPLGALFQHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-27(2)18-9-7-17(8-10-18)15-25-22(30)20-16-31-23(26-20)29-13-11-28(12-14-29)21-6-4-3-5-19(21)24/h3-10,16H,11-15H2,1-2H3,(H,25,30).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71840289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).