2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C22H26N4O2S — CID 26368451

IUPAC2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H]2CCCCC2C)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H26N4O2S/c1-3-12-26-21(19-13-16-9-5-7-11-18(16)28-19)24-25-22(26)29-14-20(27)23-17-10-6-4-8-15(17)2/h3,5,7,9,11,13,15,17H,1,4,6,8,10,12,14H2,2H3,(H,23,27)/t15?,17-/m0/s1
InChIKeyJYHLPZISHSGVEE-LWKPJOBUSA-N
MW410.54 g/mol
LogP4.66
Rot. Bonds7

About 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 26368451) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID26368451
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@H]2CCCCC2C)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H26N4O2S/c1-3-12-26-21(19-13-16-9-5-7-11-18(16)28-19)24-25-22(26)29-14-20(27)23-17-10-6-4-8-15(17)2/h3,5,7,9,11,13,15,17H,1,4,6,8,10,12,14H2,2H3,(H,23,27)/t15?,17-/m0/s1
InChIKeyJYHLPZISHSGVEE-LWKPJOBUSA-N
XLogP4.66
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 40989490
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1375502
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11887884
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126358525
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 112784678
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 45009804
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 126350194
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7024045
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4636952
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907314
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11923229
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 26368451) is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is C=CCn1c(SCC(=O)N[C@H]2CCCCC2C)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is JYHLPZISHSGVEE-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-12-26-21(19-13-16-9-5-7-11-18(16)28-19)24-25-22(26)29-14-20(27)23-17-10-6-4-8-15(17)2/h3,5,7,9,11,13,15,17H,1,4,6,8,10,12,14H2,2H3,(H,23,27)/t15?,17-/m0/s1.
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 26368451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).