N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide

C22H23N3O3S — CID 42023930

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H23N3O3S/c1-15-8-16(2)10-18(9-15)25-7-6-23-22(25)29-13-21(26)24(3)12-17-4-5-19-20(11-17)28-14-27-19/h4-11H,12-14H2,1-3H3
InChIKeyVKUZZYDEEXEGPR-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.97
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 42023930) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID42023930
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H23N3O3S/c1-15-8-16(2)10-18(9-15)25-7-6-23-22(25)29-13-21(26)24(3)12-17-4-5-19-20(11-17)28-14-27-19/h4-11H,12-14H2,1-3H3
InChIKeyVKUZZYDEEXEGPR-UHFFFAOYSA-N
XLogP3.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 40669987
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
CID 94700017
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
CID 30509851
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 51190278
N-methyl-4-[[methyl-[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]amino]methyl]benzamide
CID 55428428
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 39757176
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40664534
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea
CID 126769788

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide (CID 42023930) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)N(C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is VKUZZYDEEXEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-8-16(2)10-18(9-15)25-7-6-23-22(25)29-13-21(26)24(3)12-17-4-5-19-20(11-17)28-14-27-19/h4-11H,12-14H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 409.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 42023930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).