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

C20H20N6O2S2 — CID 5309904

IUPAC2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H20N6O2S2/c1-25-10-3-4-15(25)12-17-23-24-20(26(17)14-5-7-16(28-2)8-6-14)30-13-18(27)22-19-21-9-11-29-19/h3-11H,12-13H2,1-2H3,(H,21,22,27)
InChIKeyLITSTIPWJHPELT-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.39
Rot. Bonds8

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

2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 5309904) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID5309904
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C20H20N6O2S2/c1-25-10-3-4-15(25)12-17-23-24-20(26(17)14-5-7-16(28-2)8-6-14)30-13-18(27)22-19-21-9-11-29-19/h3-11H,12-13H2,1-2H3,(H,21,22,27)
InChIKeyLITSTIPWJHPELT-UHFFFAOYSA-N
XLogP3.39
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 5309904) is 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is LITSTIPWJHPELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-25-10-3-4-15(25)12-17-23-24-20(26(17)14-5-7-16(28-2)8-6-14)30-13-18(27)22-19-21-9-11-29-19/h3-11H,12-13H2,1-2H3,(H,21,22,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 5309904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).