N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C23H21Cl2N5OS2 — CID 5034513

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1-n1c(C)nnc1SCc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C23H21Cl2N5OS2/c1-14-5-3-4-6-20(14)30-15(2)28-29-23(30)33-13-21-27-19(12-32-21)22(31)26-10-9-16-7-8-17(24)11-18(16)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,31)
InChIKeyYYIGUIUYYQXICB-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.91
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 5034513) has the molecular formula C23H21Cl2N5OS2 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID5034513
Molecular FormulaC23H21Cl2N5OS2
Molecular Weight518.50 g/mol
Exact Mass517.06
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1-n1c(C)nnc1SCc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C23H21Cl2N5OS2/c1-14-5-3-4-6-20(14)30-15(2)28-29-23(30)33-13-21-27-19(12-32-21)22(31)26-10-9-16-7-8-17(24)11-18(16)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,31)
InChIKeyYYIGUIUYYQXICB-UHFFFAOYSA-N
XLogP5.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,3-diphenylpropyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4267588
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200612
N-cyclopropyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3343175
2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 4002921
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
CID 3972421
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3514100
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734272
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 5211148
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3999384
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3648620
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 5243261

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 5034513) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is Cc1ccccc1-n1c(C)nnc1SCc1nc(C(=O)NCCc2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YYIGUIUYYQXICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5OS2/c1-14-5-3-4-6-20(14)30-15(2)28-29-23(30)33-13-21-27-19(12-32-21)22(31)26-10-9-16-7-8-17(24)11-18(16)25/h3-8,11-12H,9-10,13H2,1-2H3,(H,26,31).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5034513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).