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

C21H21N7OS3 — CID 645190

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21N7OS3/c1-13-4-6-16(7-5-13)28-17(11-31-20-23-14(2)10-15(3)24-20)26-27-21(28)32-12-18(29)25-19-22-8-9-30-19/h4-10H,11-12H2,1-3H3,(H,22,25,29)
InChIKeyPAFHSBKEKUVGBR-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.46
Rot. Bonds8

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

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 645190) has the molecular formula C21H21N7OS3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID645190
Molecular FormulaC21H21N7OS3
Molecular Weight483.65 g/mol
Exact Mass483.10
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21N7OS3/c1-13-4-6-16(7-5-13)28-17(11-31-20-23-14(2)10-15(3)24-20)26-27-21(28)32-12-18(29)25-19-22-8-9-30-19/h4-10H,11-12H2,1-3H3,(H,22,25,29)
InChIKeyPAFHSBKEKUVGBR-UHFFFAOYSA-N
XLogP4.46
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 645190) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(-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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PAFHSBKEKUVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS3/c1-13-4-6-16(7-5-13)28-17(11-31-20-23-14(2)10-15(3)24-20)26-27-21(28)32-12-18(29)25-19-22-8-9-30-19/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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 483.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 645190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).