2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

C23H28N4O3S — CID 29442777

IUPAC2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1
InChIInChI=1S/C23H28N4O3S/c1-17-7-5-10-19(15-17)29-14-12-24-21(28)16-31-23-26-25-22(20-11-6-13-30-20)27(23)18-8-3-2-4-9-18/h5-7,10-11,13,15,18H,2-4,8-9,12,14,16H2,1H3,(H,24,28)
InChIKeyMSWYXDOERNYDIV-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.64
Rot. Bonds9

About 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 29442777) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID29442777
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1
InChIInChI=1S/C23H28N4O3S/c1-17-7-5-10-19(15-17)29-14-12-24-21(28)16-31-23-26-25-22(20-11-6-13-30-20)27(23)18-8-3-2-4-9-18/h5-7,10-11,13,15,18H,2-4,8-9,12,14,16H2,1H3,(H,24,28)
InChIKeyMSWYXDOERNYDIV-UHFFFAOYSA-N
XLogP4.64
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide with MolForge

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Related Compounds

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46811169
2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31027284
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 40843540
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40772680
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21380548
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 41317411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 29442777) is 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is MSWYXDOERNYDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-17-7-5-10-19(15-17)29-14-12-24-21(28)16-31-23-26-25-22(20-11-6-13-30-20)27(23)18-8-3-2-4-9-18/h5-7,10-11,13,15,18H,2-4,8-9,12,14,16H2,1H3,(H,24,28).
What are the key properties of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 29442777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).