N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H21Cl2N5OS2 — CID 3541551

IUPACN-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2ncc(Cc3c(Cl)cccc3Cl)s2)nnc1-c1ccccc1
InChIInChI=1S/C27H21Cl2N5OS2/c1-17-8-5-6-13-23(17)34-25(18-9-3-2-4-10-18)32-33-27(34)36-16-24(35)31-26-30-15-19(37-26)14-20-21(28)11-7-12-22(20)29/h2-13,15H,14,16H2,1H3,(H,30,31,35)
InChIKeyWCGYGKAPYVASSR-UHFFFAOYSA-N
MW566.54 g/mol
LogP7.33
Rot. Bonds8

About N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3541551) has the molecular formula C27H21Cl2N5OS2 and a molecular weight of 566.54 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3541551
Molecular FormulaC27H21Cl2N5OS2
Molecular Weight566.54 g/mol
Exact Mass565.06
IUPAC NameN-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(SCC(=O)Nc2ncc(Cc3c(Cl)cccc3Cl)s2)nnc1-c1ccccc1
InChIInChI=1S/C27H21Cl2N5OS2/c1-17-8-5-6-13-23(17)34-25(18-9-3-2-4-10-18)32-33-27(34)36-16-24(35)31-26-30-15-19(37-26)14-20-21(28)11-7-12-22(20)29/h2-13,15H,14,16H2,1H3,(H,30,31,35)
InChIKeyWCGYGKAPYVASSR-UHFFFAOYSA-N
XLogP7.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35688032
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2027271
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536222
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 20899243
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 31633806
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734272
2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18282951
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1187746
2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 23857291
2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43813104
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3541551) is N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)Nc2ncc(Cc3c(Cl)cccc3Cl)s2)nnc1-c1ccccc1.
What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WCGYGKAPYVASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5OS2/c1-17-8-5-6-13-23(17)34-25(18-9-3-2-4-10-18)32-33-27(34)36-16-24(35)31-26-30-15-19(37-26)14-20-21(28)11-7-12-22(20)29/h2-13,15H,14,16H2,1H3,(H,30,31,35).
What are the key properties of N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 566.54 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3541551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).