N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C21H20N4O4S — CID 33077261

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2ccnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C21H20N4O4S/c1-13-4-3-5-16(14(13)2)25-9-8-22-21(25)30-11-19(26)24-20(27)23-15-6-7-17-18(10-15)29-12-28-17/h3-10H,11-12H2,1-2H3,(H2,23,24,26,27)
InChIKeyVBKDXLJZSSIYPV-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 33077261) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID33077261
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cccc(-n2ccnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C21H20N4O4S/c1-13-4-3-5-16(14(13)2)25-9-8-22-21(25)30-11-19(26)24-20(27)23-15-6-7-17-18(10-15)29-12-28-17/h3-10H,11-12H2,1-2H3,(H2,23,24,26,27)
InChIKeyVBKDXLJZSSIYPV-UHFFFAOYSA-N
XLogP3.66
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 43040945
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CID 27270438
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-pyridin-3-ylacetamide
CID 39761133
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55443695
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 167963546
4-(difluoromethoxy)-N-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816872
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150280
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 41459858
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 33077261) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1cccc(-n2ccnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is VBKDXLJZSSIYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-4-3-5-16(14(13)2)25-9-8-22-21(25)30-11-19(26)24-20(27)23-15-6-7-17-18(10-15)29-12-28-17/h3-10H,11-12H2,1-2H3,(H2,23,24,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 424.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 33077261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).