2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C21H21N7O2S3 — CID 653678

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21N7O2S3/c1-13-10-14(2)24-20(23-13)32-11-17-26-27-21(28(17)15-4-6-16(30-3)7-5-15)33-12-18(29)25-19-22-8-9-31-19/h4-10H,11-12H2,1-3H3,(H,22,25,29)
InChIKeyGKJJKUOBVOUNAD-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.16
Rot. Bonds9

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 653678) has the molecular formula C21H21N7O2S3 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID653678
Molecular FormulaC21H21N7O2S3
Molecular Weight499.65 g/mol
Exact Mass499.09
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21N7O2S3/c1-13-10-14(2)24-20(23-13)32-11-17-26-27-21(28(17)15-4-6-16(30-3)7-5-15)33-12-18(29)25-19-22-8-9-31-19/h4-10H,11-12H2,1-3H3,(H,22,25,29)
InChIKeyGKJJKUOBVOUNAD-UHFFFAOYSA-N
XLogP4.16
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
Gnf-1331
CID 4993304
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(1,3-thiazol-2-yl)acetamide
CID 5309966
N-(4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 667521
N-(4-Methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)thiazol-2-amine hydrobromide
CID 2877597
N-(4-methoxyphenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1136179
N-(4-methoxyphenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1150544
2-((4-amino-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 663006
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663193
2-[5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-thiazol-2-yl)-acetamide
CID 644693

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 653678) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is GKJJKUOBVOUNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S3/c1-13-10-14(2)24-20(23-13)32-11-17-26-27-21(28(17)15-4-6-16(30-3)7-5-15)33-12-18(29)25-19-22-8-9-31-19/h4-10H,11-12H2,1-3H3,(H,22,25,29).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 499.65 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 653678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).