(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide

C24H25N3O5S — CID 41217865

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O5S/c1-3-27-18(17-5-7-19-22(11-17)30-9-8-29-19)13-26-24(27)33-15(2)23(28)25-12-16-4-6-20-21(10-16)32-14-31-20/h4-7,10-11,13,15H,3,8-9,12,14H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyMGGVQLPUIBOMIL-HNNXBMFYSA-N
MW467.55 g/mol
LogP3.87
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide (PubChem CID 41217865) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide
PubChem CID41217865
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O5S/c1-3-27-18(17-5-7-19-22(11-17)30-9-8-29-19)13-26-24(27)33-15(2)23(28)25-12-16-4-6-20-21(10-16)32-14-31-20/h4-7,10-11,13,15H,3,8-9,12,14H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyMGGVQLPUIBOMIL-HNNXBMFYSA-N
XLogP3.87
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 60543029
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
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
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 46815076
6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46815004
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2633336
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 30989759
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
(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-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide (CID 41217865) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide is CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is MGGVQLPUIBOMIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-3-27-18(17-5-7-19-22(11-17)30-9-8-29-19)13-26-24(27)33-15(2)23(28)25-12-16-4-6-20-21(10-16)32-14-31-20/h4-7,10-11,13,15H,3,8-9,12,14H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 467.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 41217865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).