2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide

C25H33N5O2S — CID 55573476

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide
SMILESCN(CCCNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H33N5O2S/c1-29(21-12-6-3-7-13-21)16-9-15-26-23(31)19-33-25-28-27-24(22-14-8-17-32-22)30(25)18-20-10-4-2-5-11-20/h2,4-5,8,10-11,14,17,21H,3,6-7,9,12-13,15-16,18-19H2,1H3,(H,26,31)
InChIKeyZBLDKBPQJCCABA-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.45
Rot. Bonds11

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide (PubChem CID 55573476) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide
PubChem CID55573476
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide
SMILESCN(CCCNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H33N5O2S/c1-29(21-12-6-3-7-13-21)16-9-15-26-23(31)19-33-25-28-27-24(22-14-8-17-32-22)30(25)18-20-10-4-2-5-11-20/h2,4-5,8,10-11,14,17,21H,3,6-7,9,12-13,15-16,18-19H2,1H3,(H,26,31)
InChIKeyZBLDKBPQJCCABA-UHFFFAOYSA-N
XLogP4.45
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
CID 55619386
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2586119
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2586097
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 55338497
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653463
N-[2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33325875
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2703785
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide (CID 55573476) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide is CN(CCCNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide?
The InChIKey is ZBLDKBPQJCCABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-29(21-12-6-3-7-13-21)16-9-15-26-23(31)19-33-25-28-27-24(22-14-8-17-32-22)30(25)18-20-10-4-2-5-11-20/h2,4-5,8,10-11,14,17,21H,3,6-7,9,12-13,15-16,18-19H2,1H3,(H,26,31).
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide has a molecular weight of 467.64 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide is sourced from PubChem (CID 55573476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).