2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N5O3S2 — CID 1154701

IUPAC2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O3S2/c23-20(28)16-31-22-25-24-21(27(22)15-17-7-3-1-4-8-17)18-9-11-19(12-10-18)32(29,30)26-13-5-2-6-14-26/h1,3-4,7-12H,2,5-6,13-16H2,(H2,23,28)
InChIKeyQBBZCBOZXMGBJY-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.75
Rot. Bonds8

About 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154701) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154701
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O3S2/c23-20(28)16-31-22-25-24-21(27(22)15-17-7-3-1-4-8-17)18-9-11-19(12-10-18)32(29,30)26-13-5-2-6-14-26/h1,3-4,7-12H,2,5-6,13-16H2,(H2,23,28)
InChIKeyQBBZCBOZXMGBJY-UHFFFAOYSA-N
XLogP2.75
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
N-(2,6-dimethylphenyl)-2-[[4-ethyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173394
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
1-(4-benzylpiperazin-1-yl)-2-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000880
2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3181074
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
ethyl 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3737010
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154701) is 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QBBZCBOZXMGBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c23-20(28)16-31-22-25-24-21(27(22)15-17-7-3-1-4-8-17)18-9-11-19(12-10-18)32(29,30)26-13-5-2-6-14-26/h1,3-4,7-12H,2,5-6,13-16H2,(H2,23,28).
What are the key properties of 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).