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

C22H23N3O3S — CID 40718117

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2ccnc2S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-14-4-6-18(15(2)10-14)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)/t16-/m0/s1
InChIKeyCPFSXEARVYFMTD-INIZCTEOSA-N
MW409.51 g/mol
LogP4.01
Rot. Bonds6

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide (PubChem CID 40718117) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
PubChem CID40718117
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2ccnc2S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-14-4-6-18(15(2)10-14)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)/t16-/m0/s1
InChIKeyCPFSXEARVYFMTD-INIZCTEOSA-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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40518471
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
(2R)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 40675254
(2R)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 40704918
(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-carbamoyl-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 7870866
(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate
CID 55492079
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide (CID 40718117) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide is Cc1ccc(-n2ccnc2S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
The InChIKey is CPFSXEARVYFMTD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-4-6-18(15(2)10-14)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)/t16-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-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 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 40718117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).