2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H25N5O3S2 — CID 17354226

IUPAC2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H25N5O3S2/c1-3-23-17(14-8-7-11-22(12-14)28(2,25)26)20-21-18(23)27-13-16(24)19-15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3,(H,19,24)
InChIKeySXRGQACBJIHBRP-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.17
Rot. Bonds7

About 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 17354226) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID17354226
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H25N5O3S2/c1-3-23-17(14-8-7-11-22(12-14)28(2,25)26)20-21-18(23)27-13-16(24)19-15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3,(H,19,24)
InChIKeySXRGQACBJIHBRP-UHFFFAOYSA-N
XLogP2.17
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935472
2-[[5-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935476
N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51707953
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17269410
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 17354226) is 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is SXRGQACBJIHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-3-23-17(14-8-7-11-22(12-14)28(2,25)26)20-21-18(23)27-13-16(24)19-15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3,(H,19,24).
What are the key properties of 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 423.56 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 17354226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).