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

C17H23N5O4S2 — CID 46462394

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H23N5O4S2/c1-26-15-5-3-14(4-6-15)22-12-18-20-17(22)27-11-16(23)19-13-7-9-21(10-8-13)28(2,24)25/h3-6,12-13H,7-11H2,1-2H3,(H,19,23)
InChIKeyGKXPDUZQHXSRBG-UHFFFAOYSA-N
MW425.54 g/mol
LogP0.91
Rot. Bonds7

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

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 46462394) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID46462394
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H23N5O4S2/c1-26-15-5-3-14(4-6-15)22-12-18-20-17(22)27-11-16(23)19-13-7-9-21(10-8-13)28(2,24)25/h3-6,12-13H,7-11H2,1-2H3,(H,19,23)
InChIKeyGKXPDUZQHXSRBG-UHFFFAOYSA-N
XLogP0.91
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 50.91
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-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 46462394) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide is COc1ccc(-n2cnnc2SCC(=O)NC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is GKXPDUZQHXSRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-26-15-5-3-14(4-6-15)22-12-18-20-17(22)27-11-16(23)19-13-7-9-21(10-8-13)28(2,24)25/h3-6,12-13H,7-11H2,1-2H3,(H,19,23).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 0.91, 7 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-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 46462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).