(2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol

C24H29N3O5 — CID 93181587

IUPAC(2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCC[C@H](C)[C@@H](NC[C@H](O)COc1ccccc1C)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C24H29N3O5/c1-4-15(2)22(25-12-18(28)13-29-19-8-6-5-7-16(19)3)24-26-23(27-32-24)17-9-10-20-21(11-17)31-14-30-20/h5-11,15,18,22,25,28H,4,12-14H2,1-3H3/t15-,18-,22+/m0/s1
InChIKeyXKSDOHPKVSQBOJ-LZFQIVBZSA-N
MW439.51 g/mol
LogP3.89
Rot. Bonds10

About (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93181587) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93181587
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCC[C@H](C)[C@@H](NC[C@H](O)COc1ccccc1C)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C24H29N3O5/c1-4-15(2)22(25-12-18(28)13-29-19-8-6-5-7-16(19)3)24-26-23(27-32-24)17-9-10-20-21(11-17)31-14-30-20/h5-11,15,18,22,25,28H,4,12-14H2,1-3H3/t15-,18-,22+/m0/s1
InChIKeyXKSDOHPKVSQBOJ-LZFQIVBZSA-N
XLogP3.89
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46015564
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]furan-2-carboxamide
CID 91635492
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 83281006
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
3-(1,3-benzodioxol-5-yl)-5-[1-(1,3-benzodioxol-5-yl)propyl]-1,2,4-oxadiazole
CID 166327587
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide
CID 171136426
1-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 111462130
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 47930490
1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172
1-(2-methylphenoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81396632
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
1-(2,2-dimethylhydrazinyl)-3-(2-methylphenoxy)propan-2-ol
CID 83014355

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93181587) is (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol is CC[C@H](C)[C@@H](NC[C@H](O)COc1ccccc1C)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is XKSDOHPKVSQBOJ-LZFQIVBZSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-15(2)22(25-12-18(28)13-29-19-8-6-5-7-16(19)3)24-26-23(27-32-24)17-9-10-20-21(11-17)31-14-30-20/h5-11,15,18,22,25,28H,4,12-14H2,1-3H3/t15-,18-,22+/m0/s1.
What are the key properties of (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 439.51 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R,2S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93181587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).