(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol

C19H19N3O4S — CID 7189418

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
SMILESO[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccc(-c2csnn2)cc1
InChIInChI=1S/C19H19N3O4S/c23-15(9-20-8-13-1-6-18-19(7-13)26-12-25-18)10-24-16-4-2-14(3-5-16)17-11-27-22-21-17/h1-7,11,15,20,23H,8-10,12H2/t15-/m0/s1
InChIKeySTZYFNOVOGEQFS-HNNXBMFYSA-N
MW385.45 g/mol
LogP2.46
Rot. Bonds8

About (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol (PubChem CID 7189418) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
PubChem CID7189418
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
SMILESO[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccc(-c2csnn2)cc1
InChIInChI=1S/C19H19N3O4S/c23-15(9-20-8-13-1-6-18-19(7-13)26-12-25-18)10-24-16-4-2-14(3-5-16)17-11-27-22-21-17/h1-7,11,15,20,23H,8-10,12H2/t15-/m0/s1
InChIKeySTZYFNOVOGEQFS-HNNXBMFYSA-N
XLogP2.46
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol
CID 2809887
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
1-morpholin-4-yl-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
CID 2740135
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(3-methylimidazol-4-yl)methylamino]propan-2-ol
CID 129415332
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 95352501
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol (CID 7189418) is (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol is O[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccc(-c2csnn2)cc1.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol?
The InChIKey is STZYFNOVOGEQFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-15(9-20-8-13-1-6-18-19(7-13)26-12-25-18)10-24-16-4-2-14(3-5-16)17-11-27-22-21-17/h1-7,11,15,20,23H,8-10,12H2/t15-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol has a molecular weight of 385.45 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 7189418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).