N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide

C22H23N3O3S — CID 46806722

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2ccnc2SC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C22H23N3O3S/c1-14-4-6-18(10-15(14)2)25-9-8-23-22(25)29-16(3)21(26)24-12-17-5-7-19-20(11-17)28-13-27-19/h4-11,16H,12-13H2,1-3H3,(H,24,26)
InChIKeyLPEFFJNVEXRWQF-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.01
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide (PubChem CID 46806722) 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-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
PubChem CID46806722
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2ccnc2SC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C22H23N3O3S/c1-14-4-6-18(10-15(14)2)25-9-8-23-22(25)29-16(3)21(26)24-12-17-5-7-19-20(11-17)28-13-27-19/h4-11,16H,12-13H2,1-3H3,(H,24,26)
InChIKeyLPEFFJNVEXRWQF-UHFFFAOYSA-N
XLogP4.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40518471
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40718117
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2633336
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46677194

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide (CID 46806722) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide is Cc1ccc(-n2ccnc2SC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The InChIKey is LPEFFJNVEXRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-4-6-18(10-15(14)2)25-9-8-23-22(25)29-16(3)21(26)24-12-17-5-7-19-20(11-17)28-13-27-19/h4-11,16H,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide has a molecular weight of 409.51 g/mol, XLogP of 4.01, 6 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-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46806722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).