N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C23H27N3O3S — CID 40685064

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nccn2-c2cccc(C)c2C)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-16-6-5-7-19(17(16)2)26-13-12-25-23(26)30-15-22(27)24-11-10-18-8-9-20(28-3)21(14-18)29-4/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,27)
InChIKeyQNQVGNIHKDISJV-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.96
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 40685064) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID40685064
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nccn2-c2cccc(C)c2C)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-16-6-5-7-19(17(16)2)26-13-12-25-23(26)30-15-22(27)24-11-10-18-8-9-20(28-3)21(14-18)29-4/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,27)
InChIKeyQNQVGNIHKDISJV-UHFFFAOYSA-N
XLogP3.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40685052
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 41459858
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17440486
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665339
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 41424799
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111463207
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30526445
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1134565
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 24597794
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 39757176
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 87043617

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 40685064) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nccn2-c2cccc(C)c2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is QNQVGNIHKDISJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16-6-5-7-19(17(16)2)26-13-12-25-23(26)30-15-22(27)24-11-10-18-8-9-20(28-3)21(14-18)29-4/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 425.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 40685064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).