N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H26FN5OS2 — CID 16585568

IUPACN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccccc4F)n3CCc3ccccc3)n2)c1
InChIInChI=1S/C29H26FN5OS2/c1-19-12-13-20(2)23(16-19)25-17-37-28(31-25)32-26(36)18-38-29-34-33-27(22-10-6-7-11-24(22)30)35(29)15-14-21-8-4-3-5-9-21/h3-13,16-17H,14-15,18H2,1-2H3,(H,31,32,36)
InChIKeyPOBNPYZLVOXSBX-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.80
Rot. Bonds9

About N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16585568) has the molecular formula C29H26FN5OS2 and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16585568
Molecular FormulaC29H26FN5OS2
Molecular Weight543.69 g/mol
Exact Mass543.16
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccccc4F)n3CCc3ccccc3)n2)c1
InChIInChI=1S/C29H26FN5OS2/c1-19-12-13-20(2)23(16-19)25-17-37-28(31-25)32-26(36)18-38-29-34-33-27(22-10-6-7-11-24(22)30)35(29)15-14-21-8-4-3-5-9-21/h3-13,16-17H,14-15,18H2,1-2H3,(H,31,32,36)
InChIKeyPOBNPYZLVOXSBX-UHFFFAOYSA-N
XLogP6.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2482797
2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3955945
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-ylsulfanylacetamide
CID 7402812
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 112842545
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2423698
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021309
N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078178
2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4013782
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729880
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1374411
ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 4032622
2-(2-fluorophenyl)sulfanyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 26723728

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16585568) is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(C)c(-c2csc(NC(=O)CSc3nnc(-c4ccccc4F)n3CCc3ccccc3)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is POBNPYZLVOXSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5OS2/c1-19-12-13-20(2)23(16-19)25-17-37-28(31-25)32-26(36)18-38-29-34-33-27(22-10-6-7-11-24(22)30)35(29)15-14-21-8-4-3-5-9-21/h3-13,16-17H,14-15,18H2,1-2H3,(H,31,32,36).
What are the key properties of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 543.69 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16585568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).