N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H28N4OS2 — CID 19721768

IUPACN-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1csc(C)c1CC
InChIInChI=1S/C20H28N4OS2/c1-4-11-24-19(17-12-26-14(3)16(17)5-2)22-23-20(24)27-13-18(25)21-15-9-7-6-8-10-15/h4,12,15H,1,5-11,13H2,2-3H3,(H,21,25)
InChIKeyLCDGVKYHYZLEIS-UHFFFAOYSA-N
MW404.61 g/mol
LogP4.60
Rot. Bonds8

About N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19721768) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19721768
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC NameN-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1csc(C)c1CC
InChIInChI=1S/C20H28N4OS2/c1-4-11-24-19(17-12-26-14(3)16(17)5-2)22-23-20(24)27-13-18(25)21-15-9-7-6-8-10-15/h4,12,15H,1,5-11,13H2,2-3H3,(H,21,25)
InChIKeyLCDGVKYHYZLEIS-UHFFFAOYSA-N
XLogP4.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721103
N-cyclopropyl-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721141
N-cycloheptyl-2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720973
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17381638
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19721747
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19721773
N-(2,5-dimethylphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299912
N-cyclopentyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468346
N-cyclopropyl-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722961
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19721750
N-(3-chlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263845

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19721768) is N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1csc(C)c1CC.
What is the InChIKey of N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LCDGVKYHYZLEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-4-11-24-19(17-12-26-14(3)16(17)5-2)22-23-20(24)27-13-18(25)21-15-9-7-6-8-10-15/h4,12,15H,1,5-11,13H2,2-3H3,(H,21,25).
What are the key properties of N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 404.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19721768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).