2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C22H25N5O4S2 — CID 5115920

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-31-19-10-8-18(9-11-19)27-16-23-25-22(27)32-15-21(28)24-17-6-5-7-20(14-17)33(29,30)26-12-3-2-4-13-26/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,24,28)
InChIKeyXLWFMBYEHCCYID-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.18
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 5115920) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID5115920
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-31-19-10-8-18(9-11-19)27-16-23-25-22(27)32-15-21(28)24-17-6-5-7-20(14-17)33(29,30)26-12-3-2-4-13-26/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,24,28)
InChIKeyXLWFMBYEHCCYID-UHFFFAOYSA-N
XLogP3.18
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 5115920) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is XLWFMBYEHCCYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-31-19-10-8-18(9-11-19)27-16-23-25-22(27)32-15-21(28)24-17-6-5-7-20(14-17)33(29,30)26-12-3-2-4-13-26/h5-11,14,16H,2-4,12-13,15H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 5115920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).