(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol

C22H28ClN3O4S — CID 66829288

IUPAC(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
SMILESCCN(CC)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CO)c(Cl)c3)no2)cc1C
InChIInChI=1S/C22H28ClN3O4S/c1-5-26(6-2)10-19-13(3)8-18(31-19)22-24-21(25-30-22)15-7-14(4)20(17(23)9-15)29-12-16(28)11-27/h7-9,16,27-28H,5-6,10-12H2,1-4H3/t16-/m0/s1
InChIKeyLASGCNQEOQQSSF-INIZCTEOSA-N
MW466.00 g/mol
LogP4.31
Rot. Bonds10

About (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol

(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol (PubChem CID 66829288) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
PubChem CID66829288
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
SMILESCCN(CC)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CO)c(Cl)c3)no2)cc1C
InChIInChI=1S/C22H28ClN3O4S/c1-5-26(6-2)10-19-13(3)8-18(31-19)22-24-21(25-30-22)15-7-14(4)20(17(23)9-15)29-12-16(28)11-27/h7-9,16,27-28H,5-6,10-12H2,1-4H3/t16-/m0/s1
InChIKeyLASGCNQEOQQSSF-INIZCTEOSA-N
XLogP4.31
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol (CID 66829288) is (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol is CCN(CC)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CO)c(Cl)c3)no2)cc1C.
What is the InChIKey of (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?
The InChIKey is LASGCNQEOQQSSF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-5-26(6-2)10-19-13(3)8-18(31-19)22-24-21(25-30-22)15-7-14(4)20(17(23)9-15)29-12-16(28)11-27/h7-9,16,27-28H,5-6,10-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol?
(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol has a molecular weight of 466.00 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 66829288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).