2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C22H21FN6OS2 — CID 2662711

IUPAC2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1
InChIInChI=1S/C22H21FN6OS2/c1-14-6-8-16(9-7-14)25-20(30)11-21-26-17(12-31-21)13-32-22-28-27-19(29(22)24)10-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13,24H2,1H3,(H,25,30)
InChIKeyJWPLAXXQWLUNFS-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.96
Rot. Bonds8

About 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2662711) has the molecular formula C22H21FN6OS2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID2662711
Molecular FormulaC22H21FN6OS2
Molecular Weight468.58 g/mol
Exact Mass468.12
IUPAC Name2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1
InChIInChI=1S/C22H21FN6OS2/c1-14-6-8-16(9-7-14)25-20(30)11-21-26-17(12-31-21)13-32-22-28-27-19(29(22)24)10-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13,24H2,1H3,(H,25,30)
InChIKeyJWPLAXXQWLUNFS-UHFFFAOYSA-N
XLogP3.96
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 31276477
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
2-[4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 47942202
2-[4-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 46660216
3-[(2-fluorophenyl)methyl]-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4826793
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
2-[4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 30056358
2-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 25482594
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962931

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 2662711) is 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CSc3nnc(Cc4ccccc4F)n3N)cs2)cc1.
What is the InChIKey of 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is JWPLAXXQWLUNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS2/c1-14-6-8-16(9-7-14)25-20(30)11-21-26-17(12-31-21)13-32-22-28-27-19(29(22)24)10-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13,24H2,1H3,(H,25,30).
What are the key properties of 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 468.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2662711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).