1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C20H22FN3O3S2 — CID 55436720

IUPAC1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnc(NCc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H22FN3O3S2/c1-2-26-17-7-9-18(10-8-17)27-12-16(25)13-28-20-24-23-19(29-20)22-11-14-3-5-15(21)6-4-14/h3-10,16,25H,2,11-13H2,1H3,(H,22,23)
InChIKeyFASUBHMFCSQXEE-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.22
Rot. Bonds11

About 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 55436720) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID55436720
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC Name1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnc(NCc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H22FN3O3S2/c1-2-26-17-7-9-18(10-8-17)27-12-16(25)13-28-20-24-23-19(29-20)22-11-14-3-5-15(21)6-4-14/h3-10,16,25H,2,11-13H2,1H3,(H,22,23)
InChIKeyFASUBHMFCSQXEE-UHFFFAOYSA-N
XLogP4.22
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-[4-[3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 46634236
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
1-(4-fluorophenoxy)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 17483221
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
1-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
CID 24574051
1-(5-ethylthiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24519663
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
1-(4-ethoxyphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 75858434
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 55436720) is 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is CCOc1ccc(OCC(O)CSc2nnc(NCc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is FASUBHMFCSQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-2-26-17-7-9-18(10-8-17)27-12-16(25)13-28-20-24-23-19(29-20)22-11-14-3-5-15(21)6-4-14/h3-10,16,25H,2,11-13H2,1H3,(H,22,23).
What are the key properties of 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 435.55 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 55436720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).