2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide

C22H21N5O2S — CID 56523972

IUPAC2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3csc(-c4ccc(C)cc4C)n3)n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-13-4-9-17(14(2)10-13)22-24-18(12-30-22)21(28)23-11-19-25-20(27-26-19)15-5-7-16(29-3)8-6-15/h4-10,12H,11H2,1-3H3,(H,23,28)(H,25,26,27)
InChIKeyBKGYHATUYGKLIT-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.15
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide

2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 56523972) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID56523972
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3csc(-c4ccc(C)cc4C)n3)n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-13-4-9-17(14(2)10-13)22-24-18(12-30-22)21(28)23-11-19-25-20(27-26-19)15-5-7-16(29-3)8-6-15/h4-10,12H,11H2,1-3H3,(H,23,28)(H,25,26,27)
InChIKeyBKGYHATUYGKLIT-UHFFFAOYSA-N
XLogP4.15
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523815
2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631147
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 56524273
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
CID 56527807
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 56523859
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 56524507
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 56523982
2-(4-methylphenyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 167991505
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111937893

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide (CID 56523972) is 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2n[nH]c(CNC(=O)c3csc(-c4ccc(C)cc4C)n3)n2)cc1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BKGYHATUYGKLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-4-9-17(14(2)10-13)22-24-18(12-30-22)21(28)23-11-19-25-20(27-26-19)15-5-7-16(29-3)8-6-15/h4-10,12H,11H2,1-3H3,(H,23,28)(H,25,26,27).
What are the key properties of 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide?
2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56523972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).