(2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C22H20FN3OS — CID 54650224

IUPAC(2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)n1
InChIInChI=1S/C22H20FN3OS/c1-2-18-13-28-22(25-18)26-19(11-24)21(20(26)12-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,13,19-21,27H,2,12H2,1H3/t19-,20-,21-/m1/s1
InChIKeyBSLWMNUZKTYKPD-NJDAHSKKSA-N
MW393.49 g/mol
LogP4.37
Rot. Bonds5

About (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650224) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650224
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name(2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)n1
InChIInChI=1S/C22H20FN3OS/c1-2-18-13-28-22(25-18)26-19(11-24)21(20(26)12-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,13,19-21,27H,2,12H2,1H3/t19-,20-,21-/m1/s1
InChIKeyBSLWMNUZKTYKPD-NJDAHSKKSA-N
XLogP4.37
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650224) is (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is CCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)n1.
What is the InChIKey of (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is BSLWMNUZKTYKPD-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-2-18-13-28-22(25-18)26-19(11-24)21(20(26)12-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,13,19-21,27H,2,12H2,1H3/t19-,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-(4-ethyl-1,3-thiazol-2-yl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).