1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol

C22H21N3O3S2 — CID 24574051

IUPAC1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
SMILESOC(COc1ccc(-c2ccccc2)cc1)CSc1nnc(NCc2ccco2)s1
InChIInChI=1S/C22H21N3O3S2/c26-18(14-28-19-10-8-17(9-11-19)16-5-2-1-3-6-16)15-29-22-25-24-21(30-22)23-13-20-7-4-12-27-20/h1-12,18,26H,13-15H2,(H,23,24)
InChIKeyMXEUTRBXIIPOSF-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.94
Rot. Bonds10

About 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol

1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 24574051) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID24574051
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
SMILESOC(COc1ccc(-c2ccccc2)cc1)CSc1nnc(NCc2ccco2)s1
InChIInChI=1S/C22H21N3O3S2/c26-18(14-28-19-10-8-17(9-11-19)16-5-2-1-3-6-16)15-29-22-25-24-21(30-22)23-13-20-7-4-12-27-20/h1-12,18,26H,13-15H2,(H,23,24)
InChIKeyMXEUTRBXIIPOSF-UHFFFAOYSA-N
XLogP4.94
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol with MolForge

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Related Compounds

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879521
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
(2R)-1-(4-phenylphenoxy)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 42104105
5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
N-(furan-2-ylmethyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 55631222
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 55436720
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
1-[4-[3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 46634236
N'-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 40674283

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol (CID 24574051) is 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol is OC(COc1ccc(-c2ccccc2)cc1)CSc1nnc(NCc2ccco2)s1.
What is the InChIKey of 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is MXEUTRBXIIPOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c26-18(14-28-19-10-8-17(9-11-19)16-5-2-1-3-6-16)15-29-22-25-24-21(30-22)23-13-20-7-4-12-27-20/h1-12,18,26H,13-15H2,(H,23,24).
What are the key properties of 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 439.56 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 24574051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).