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

C22H18Cl2N6O3 — CID 86269347

IUPAC[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C22H18Cl2N6O3/c1-12-10-18(30-25-7-8-26-30)14(11-16(12)24)22(31)29-9-6-17(29)20-27-21(33-28-20)13-4-3-5-15(23)19(13)32-2/h3-5,7-8,10-11,17H,6,9H2,1-2H3/t17-/m0/s1
InChIKeyBDRONGXINZAOHD-KRWDZBQOSA-N
MW485.33 g/mol
LogP4.53
Rot. Bonds5

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

[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86269347) has the molecular formula C22H18Cl2N6O3 and a molecular weight of 485.33 g/mol. Its IUPAC name is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID86269347
Molecular FormulaC22H18Cl2N6O3
Molecular Weight485.33 g/mol
Exact Mass484.08
IUPAC Name[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C22H18Cl2N6O3/c1-12-10-18(30-25-7-8-26-30)14(11-16(12)24)22(31)29-9-6-17(29)20-27-21(33-28-20)13-4-3-5-15(23)19(13)32-2/h3-5,7-8,10-11,17H,6,9H2,1-2H3/t17-/m0/s1
InChIKeyBDRONGXINZAOHD-KRWDZBQOSA-N
XLogP4.53
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 86269347) is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone is COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(Cl)c(C)cc2-n2nccn2)no1.
What is the InChIKey of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BDRONGXINZAOHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18Cl2N6O3/c1-12-10-18(30-25-7-8-26-30)14(11-16(12)24)22(31)29-9-6-17(29)20-27-21(33-28-20)13-4-3-5-15(23)19(13)32-2/h3-5,7-8,10-11,17H,6,9H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 485.33 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[5-chloro-4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86269347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).