2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H25N5O3S2 — CID 28935472

IUPAC2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H25N5O3S2/c1-26-21(24-25-22(26)31-16-20(28)23-18-10-4-2-5-11-18)17-9-8-14-27(15-17)32(29,30)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyUOIWPTCDVBTHFE-QGZVFWFLSA-N
MW471.61 g/mol
LogP3.11
Rot. Bonds7

About 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 28935472) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID28935472
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H25N5O3S2/c1-26-21(24-25-22(26)31-16-20(28)23-18-10-4-2-5-11-18)17-9-8-14-27(15-17)32(29,30)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyUOIWPTCDVBTHFE-QGZVFWFLSA-N
XLogP3.11
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935476
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17354226
2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17349621
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
N-(4-bromophenyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303282
N-[4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 42581450
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857472
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173790
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3215004
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1140739
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 28935472) is 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is UOIWPTCDVBTHFE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-26-21(24-25-22(26)31-16-20(28)23-18-10-4-2-5-11-18)17-9-8-14-27(15-17)32(29,30)19-12-6-3-7-13-19/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,23,28)/t17-/m1/s1.
What are the key properties of 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 471.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 28935472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).