2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide

C22H26N4OS2 — CID 4826524

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCC1CCCCC1
InChIInChI=1S/C22H26N4OS2/c27-20(23-14-17-8-3-1-4-9-17)16-29-22-25-24-21(19-12-7-13-28-19)26(22)15-18-10-5-2-6-11-18/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2,(H,23,27)
InChIKeyWMSLGUSXAVSCIR-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.84
Rot. Bonds8

About 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide (PubChem CID 4826524) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
PubChem CID4826524
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCC1CCCCC1
InChIInChI=1S/C22H26N4OS2/c27-20(23-14-17-8-3-1-4-9-17)16-29-22-25-24-21(19-12-7-13-28-19)26(22)15-18-10-5-2-6-11-18/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2,(H,23,27)
InChIKeyWMSLGUSXAVSCIR-UHFFFAOYSA-N
XLogP4.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide with MolForge

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Related Compounds

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
N-(cyclohexylmethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536814
ethyl 4-[[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 46606199
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27292622
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 8575299
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2078185
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112764736
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55652148
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 42982906
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2567274
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide (CID 4826524) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide is O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCC1CCCCC1.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is WMSLGUSXAVSCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c27-20(23-14-17-8-3-1-4-9-17)16-29-22-25-24-21(19-12-7-13-28-19)26(22)15-18-10-5-2-6-11-18/h2,5-7,10-13,17H,1,3-4,8-9,14-16H2,(H,23,27).
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 4826524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).