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

C22H23FN4O2S — CID 53161039

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C22H23FN4O2S/c1-29-19-8-6-18(7-9-19)26-10-12-27(13-11-26)22-25-20(15-30-22)21(28)24-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3,(H,24,28)
InChIKeyRBQAOTBHQJYYNA-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.55
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 53161039) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID53161039
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1
InChIInChI=1S/C22H23FN4O2S/c1-29-19-8-6-18(7-9-19)26-10-12-27(13-11-26)22-25-20(15-30-22)21(28)24-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3,(H,24,28)
InChIKeyRBQAOTBHQJYYNA-UHFFFAOYSA-N
XLogP3.55
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840393
N-[(4-chlorophenyl)methyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161103
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 71840401
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161069
N-[2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 117094105
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 71840291
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 53161077
4-(4-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 48515379
N-[(4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443309
N-(furan-2-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71830078
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840289
N-[(4-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxamide
CID 53158382

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (CID 53161039) is N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is COc1ccc(N2CCN(c3nc(C(=O)NCc4ccc(F)cc4)cs3)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RBQAOTBHQJYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-29-19-8-6-18(7-9-19)26-10-12-27(13-11-26)22-25-20(15-30-22)21(28)24-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3,(H,24,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53161039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).