5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

C21H21Cl2FN4O3S — CID 67545214

IUPAC5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1C#N.Cl
InChIInChI=1S/C21H20ClFN4O3S.ClH/c1-11(2)30-18-4-3-12(5-13(18)8-24)20-26-27-21(31-20)15-6-17(23)19(7-16(15)22)29-10-14(25)9-28;/h3-7,11,14,28H,9-10,25H2,1-2H3;1H/t14-;/m1./s1
InChIKeyLFBUZZGGKSCSNX-PFEQFJNWSA-N
MW499.40 g/mol
LogP4.44
Rot. Bonds8

About 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride

5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (PubChem CID 67545214) has the molecular formula C21H21Cl2FN4O3S and a molecular weight of 499.40 g/mol. Its IUPAC name is 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
PubChem CID67545214
Molecular FormulaC21H21Cl2FN4O3S
Molecular Weight499.40 g/mol
Exact Mass498.07
IUPAC Name5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1C#N.Cl
InChIInChI=1S/C21H20ClFN4O3S.ClH/c1-11(2)30-18-4-3-12(5-13(18)8-24)20-26-27-21(31-20)15-6-17(23)19(7-16(15)22)29-10-14(25)9-28;/h3-7,11,14,28H,9-10,25H2,1-2H3;1H/t14-;/m1./s1
InChIKeyLFBUZZGGKSCSNX-PFEQFJNWSA-N
XLogP4.44
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride with MolForge

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Related Compounds

5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 46929130
[(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate
CID 67544511
[(2S)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate
CID 46929042
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol;hydrochloride
CID 67545944
5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 89026707
5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide
CID 67543771
[(2S,3S)-3-amino-4-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-yl] dihydrogen phosphate
CID 46928555
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
CID 46928281
[2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride
CID 67543970
(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
CID 46929218
(2R)-2-amino-3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
CID 91102943
(2S,3R)-3-amino-4-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-ol
CID 46928849

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The IUPAC name of 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride (CID 67545214) is 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride.
What is the SMILES notation for 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The canonical SMILES for 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1C#N.Cl.
What is the InChIKey of 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
The InChIKey is LFBUZZGGKSCSNX-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S.ClH/c1-11(2)30-18-4-3-12(5-13(18)8-24)20-26-27-21(31-20)15-6-17(23)19(7-16(15)22)29-10-14(25)9-28;/h3-7,11,14,28H,9-10,25H2,1-2H3;1H/t14-;/m1./s1.
What are the key properties of 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride?
5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride has a molecular weight of 499.40 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride is sourced from PubChem (CID 67545214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).