N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C33H38N4O4S — CID 23903171

IUPACN-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NC3CCCCCCC3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C33H38N4O4S/c1-39-29-20-15-24(21-30(29)40-2)22-31-35-36-33(42-23-32(38)34-25-11-7-4-3-5-8-12-25)37(31)26-16-18-28(19-17-26)41-27-13-9-6-10-14-27/h6,9-10,13-21,25H,3-5,7-8,11-12,22-23H2,1-2H3,(H,34,38)
InChIKeyRKCOYOUZJYKXEG-UHFFFAOYSA-N
MW586.76 g/mol
LogP6.99
Rot. Bonds11

About N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23903171) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23903171
Molecular FormulaC33H38N4O4S
Molecular Weight586.76 g/mol
Exact Mass586.26
IUPAC NameN-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NC3CCCCCCC3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C33H38N4O4S/c1-39-29-20-15-24(21-30(29)40-2)22-31-35-36-33(42-23-32(38)34-25-11-7-4-3-5-8-12-25)37(31)26-16-18-28(19-17-26)41-27-13-9-6-10-14-27/h6,9-10,13-21,25H,3-5,7-8,11-12,22-23H2,1-2H3,(H,34,38)
InChIKeyRKCOYOUZJYKXEG-UHFFFAOYSA-N
XLogP6.99
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23935348
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 23910678
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395793
N-cycloheptyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733214
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 35395876

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23903171) is N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cc2nnc(SCC(=O)NC3CCCCCCC3)n2-c2ccc(Oc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RKCOYOUZJYKXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-39-29-20-15-24(21-30(29)40-2)22-31-35-36-33(42-23-32(38)34-25-11-7-4-3-5-8-12-25)37(31)26-16-18-28(19-17-26)41-27-13-9-6-10-14-27/h6,9-10,13-21,25H,3-5,7-8,11-12,22-23H2,1-2H3,(H,34,38).
What are the key properties of N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 586.76 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23903171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).