[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C23H19ClN4O2S — CID 134154494

IUPAC[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-c2ccccc2)s1
InChIInChI=1S/C23H19ClN4O2S/c1-13-16(9-6-10-17(13)24)21-26-22(30-27-21)18-11-12-28(18)23(29)19-20(31-14(2)25-19)15-7-4-3-5-8-15/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyZPOSANGTTLVZER-SFHVURJKSA-N
MW450.95 g/mol
LogP5.72
Rot. Bonds4

About [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 134154494) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID134154494
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-c2ccccc2)s1
InChIInChI=1S/C23H19ClN4O2S/c1-13-16(9-6-10-17(13)24)21-26-22(30-27-21)18-11-12-28(18)23(29)19-20(31-14(2)25-19)15-7-4-3-5-8-15/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyZPOSANGTTLVZER-SFHVURJKSA-N
XLogP5.72
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 134143002
[2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
CID 90422209
(5-phenyl-1,3-thiazol-4-yl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90422843
[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 91888614
[(2S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 91916551
(2-methyl-1,3-thiazol-5-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70769319
(4-chloro-1-methylpyrazol-3-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70755718
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-fluoro-2-pyrazolidin-3-ylphenyl)methanone
CID 134686760
(2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 86267906
(5-methyl-2-phenylphenyl)-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90422633
phenyl-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 92573988
(3-chlorophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 42760612

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 134154494) is [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-c2ccccc2)s1.
What is the InChIKey of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is ZPOSANGTTLVZER-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-13-16(9-6-10-17(13)24)21-26-22(30-27-21)18-11-12-28(18)23(29)19-20(31-14(2)25-19)15-7-4-3-5-8-15/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 450.95 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 134154494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).