(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

C21H22Cl2FN3O3S — CID 46928849

IUPAC(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
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)[C@H](C)O)cc3Cl)s2)cc1Cl
InChIInChI=1S/C21H22Cl2FN3O3S/c1-10(2)30-18-5-4-12(6-15(18)23)20-26-27-21(31-20)13-7-16(24)19(8-14(13)22)29-9-17(25)11(3)28/h4-8,10-11,17,28H,9,25H2,1-3H3/t11-,17+/m0/s1
InChIKeySETARWHIUDNMJN-APPDUMDISA-N
MW486.40 g/mol
LogP5.19
Rot. Bonds8

About (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

(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 (PubChem CID 46928849) has the molecular formula C21H22Cl2FN3O3S and a molecular weight of 486.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46928849
Molecular FormulaC21H22Cl2FN3O3S
Molecular Weight486.40 g/mol
Exact Mass485.07
IUPAC Name(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
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)[C@H](C)O)cc3Cl)s2)cc1Cl
InChIInChI=1S/C21H22Cl2FN3O3S/c1-10(2)30-18-5-4-12(6-15(18)23)20-26-27-21(31-20)13-7-16(24)19(8-14(13)22)29-9-17(25)11(3)28/h4-8,10-11,17,28H,9,25H2,1-3H3/t11-,17+/m0/s1
InChIKeySETARWHIUDNMJN-APPDUMDISA-N
XLogP5.19
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)[C@H](C)O)cc3Cl)s2)cc1Cl.
What is the InChIKey of (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?
The InChIKey is SETARWHIUDNMJN-APPDUMDISA-N. The full InChI is InChI=1S/C21H22Cl2FN3O3S/c1-10(2)30-18-5-4-12(6-15(18)23)20-26-27-21(31-20)13-7-16(24)19(8-14(13)22)29-9-17(25)11(3)28/h4-8,10-11,17,28H,9,25H2,1-3H3/t11-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.40 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46928849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).