2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide

C23H30N6O3S — CID 55570964

IUPAC2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NC(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C23H30N6O3S/c1-13(20-10-16-7-8-17(20)9-16)24-22(32)26-21(31)12-33-23-28-27-14(2)29(23)19-6-4-5-18(11-19)25-15(3)30/h4-6,11,13,16-17,20H,7-10,12H2,1-3H3,(H,25,30)(H2,24,26,31,32)
InChIKeyDKAQALJZEUODST-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.28
Rot. Bonds7

About 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide

2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide (PubChem CID 55570964) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
PubChem CID55570964
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NC(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C23H30N6O3S/c1-13(20-10-16-7-8-17(20)9-16)24-22(32)26-21(31)12-33-23-28-27-14(2)29(23)19-6-4-5-18(11-19)25-15(3)30/h4-6,11,13,16-17,20H,7-10,12H2,1-3H3,(H,25,30)(H2,24,26,31,32)
InChIKeyDKAQALJZEUODST-UHFFFAOYSA-N
XLogP3.28
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
CID 55317857
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55385660
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5027950
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98290152
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98306402
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42903493
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 42928008
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide (CID 55570964) is 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide is CC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NC(=O)NC(C)C2CC3CCC2C3)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
The InChIKey is DKAQALJZEUODST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-13(20-10-16-7-8-17(20)9-16)24-22(32)26-21(31)12-33-23-28-27-14(2)29(23)19-6-4-5-18(11-19)25-15(3)30/h4-6,11,13,16-17,20H,7-10,12H2,1-3H3,(H,25,30)(H2,24,26,31,32).
What are the key properties of 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide?
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide has a molecular weight of 470.60 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide is sourced from PubChem (CID 55570964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).