(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

C20H22Cl2FN3O3S — CID 67545944

IUPAC(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
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1.Cl
InChIInChI=1S/C20H21ClFN3O3S.ClH/c1-11(2)28-14-5-3-12(4-6-14)19-24-25-20(29-19)15-7-17(22)18(8-16(15)21)27-10-13(23)9-26;/h3-8,11,13,26H,9-10,23H2,1-2H3;1H/t13-;/m1./s1
InChIKeyVVMUCZWNPZSAEA-BTQNPOSSSA-N
MW474.39 g/mol
LogP4.57
Rot. Bonds8

About (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

(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 (PubChem CID 67545944) has the molecular formula C20H22Cl2FN3O3S and a molecular weight of 474.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67545944
Molecular FormulaC20H22Cl2FN3O3S
Molecular Weight474.39 g/mol
Exact Mass473.07
IUPAC Name(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
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1.Cl
InChIInChI=1S/C20H21ClFN3O3S.ClH/c1-11(2)28-14-5-3-12(4-6-14)19-24-25-20(29-19)15-7-17(22)18(8-16(15)21)27-10-13(23)9-26;/h3-8,11,13,26H,9-10,23H2,1-2H3;1H/t13-;/m1./s1
InChIKeyVVMUCZWNPZSAEA-BTQNPOSSSA-N
XLogP4.57
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cc1.Cl.
What is the InChIKey of (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?
The InChIKey is VVMUCZWNPZSAEA-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S.ClH/c1-11(2)28-14-5-3-12(4-6-14)19-24-25-20(29-19)15-7-17(22)18(8-16(15)21)27-10-13(23)9-26;/h3-8,11,13,26H,9-10,23H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 474.39 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67545944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).