2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

C20H16F2N6O2S2 — CID 33269111

IUPAC2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1N
InChIInChI=1S/C20H16F2N6O2S2/c1-30-16-5-3-2-4-12(16)18-26-27-20(28(18)23)32-10-17(29)25-19-24-15(9-31-19)11-6-7-13(21)14(22)8-11/h2-9H,10,23H2,1H3,(H,24,25,29)
InChIKeyASTYXSUCBSWMKY-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.80
Rot. Bonds7

About 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 33269111) has the molecular formula C20H16F2N6O2S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID33269111
Molecular FormulaC20H16F2N6O2S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1N
InChIInChI=1S/C20H16F2N6O2S2/c1-30-16-5-3-2-4-12(16)18-26-27-20(28(18)23)32-10-17(29)25-19-24-15(9-31-19)11-6-7-13(21)14(22)8-11/h2-9H,10,23H2,1H3,(H,24,25,29)
InChIKeyASTYXSUCBSWMKY-UHFFFAOYSA-N
XLogP3.80
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 35730017
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 33278789
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 30861417
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 33276933
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2398878
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 124554451
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591060
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17262756
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 2091152
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23935182
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 46805214

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 33269111) is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ASTYXSUCBSWMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2S2/c1-30-16-5-3-2-4-12(16)18-26-27-20(28(18)23)32-10-17(29)25-19-24-15(9-31-19)11-6-7-13(21)14(22)8-11/h2-9H,10,23H2,1H3,(H,24,25,29).
What are the key properties of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 474.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 33269111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).