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

C21H21N3O3S — CID 43027462

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(C)c(-n2ccnc2SC(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H21N3O3S/c1-13-4-5-14(2)17(10-13)24-9-8-22-21(24)28-15(3)20(25)23-16-6-7-18-19(11-16)27-12-26-18/h4-11,15H,12H2,1-3H3,(H,23,25)
InChIKeyFAAFUNOXUKMYNO-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.34
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide (PubChem CID 43027462) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
PubChem CID43027462
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(C)c(-n2ccnc2SC(C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H21N3O3S/c1-13-4-5-14(2)17(10-13)24-9-8-22-21(24)28-15(3)20(25)23-16-6-7-18-19(11-16)27-12-26-18/h4-11,15H,12H2,1-3H3,(H,23,25)
InChIKeyFAAFUNOXUKMYNO-UHFFFAOYSA-N
XLogP4.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458641
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40718117
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46812967
N-(4-chlorophenyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 18226408
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
N-(3-acetylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 55368272
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2604347
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide (CID 43027462) is N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide is Cc1ccc(C)c(-n2ccnc2SC(C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The InChIKey is FAAFUNOXUKMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-4-5-14(2)17(10-13)24-9-8-22-21(24)28-15(3)20(25)23-16-6-7-18-19(11-16)27-12-26-18/h4-11,15H,12H2,1-3H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide has a molecular weight of 395.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 43027462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).