3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione

C21H23N3O4S2 — CID 47078258

IUPAC3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione
SMILESOC(COc1ccc(Oc2ccccc2)cc1)Cn1nc(N2CCOCC2)sc1=S
InChIInChI=1S/C21H23N3O4S2/c25-16(14-24-21(29)30-20(22-24)23-10-12-26-13-11-23)15-27-17-6-8-19(9-7-17)28-18-4-2-1-3-5-18/h1-9,16,25H,10-15H2
InChIKeyABGODDZCJIPNEA-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.74
Rot. Bonds8

About 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione

3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione (PubChem CID 47078258) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione
PubChem CID47078258
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione
SMILESOC(COc1ccc(Oc2ccccc2)cc1)Cn1nc(N2CCOCC2)sc1=S
InChIInChI=1S/C21H23N3O4S2/c25-16(14-24-21(29)30-20(22-24)23-10-12-26-13-11-23)15-27-17-6-8-19(9-7-17)28-18-4-2-1-3-5-18/h1-9,16,25H,10-15H2
InChIKeyABGODDZCJIPNEA-UHFFFAOYSA-N
XLogP3.74
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 42909864
1-(morpholin-4-ylamino)-3-phenoxypropan-2-ol
CID 83021932
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-morpholin-4-yl-3-(4-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 109416651
6-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 100714041
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
ethane;1-(4-methylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 144771734
(2S)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 95317688
1-(4-phenylphenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 51312086
(2S)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 7347345
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione (CID 47078258) is 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione is OC(COc1ccc(Oc2ccccc2)cc1)Cn1nc(N2CCOCC2)sc1=S.
What is the InChIKey of 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione?
The InChIKey is ABGODDZCJIPNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c25-16(14-24-21(29)30-20(22-24)23-10-12-26-13-11-23)15-27-17-6-8-19(9-7-17)28-18-4-2-1-3-5-18/h1-9,16,25H,10-15H2.
What are the key properties of 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione?
3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione has a molecular weight of 445.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-5-morpholin-4-yl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 47078258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).