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

C23H21ClN6O3 — CID 86269140

IUPAC[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C23H21ClN6O3/c1-13-11-16(19(12-14(13)2)30-25-8-9-26-30)23(31)29-10-7-18(29)21-27-22(33-28-21)15-5-4-6-17(24)20(15)32-3/h4-6,8-9,11-12,18H,7,10H2,1-3H3/t18-/m0/s1
InChIKeyKRHUCICAAYFNCG-SFHVURJKSA-N
MW464.91 g/mol
LogP4.18
Rot. Bonds5

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

[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86269140) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID86269140
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)c(C)cc2-n2nccn2)no1
InChIInChI=1S/C23H21ClN6O3/c1-13-11-16(19(12-14(13)2)30-25-8-9-26-30)23(31)29-10-7-18(29)21-27-22(33-28-21)15-5-4-6-17(24)20(15)32-3/h4-6,8-9,11-12,18H,7,10H2,1-3H3/t18-/m0/s1
InChIKeyKRHUCICAAYFNCG-SFHVURJKSA-N
XLogP4.18
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-[4,5-dimethyl-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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 86269140) is [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-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]-[4,5-dimethyl-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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is COc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(C)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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KRHUCICAAYFNCG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-13-11-16(19(12-14(13)2)30-25-8-9-26-30)23(31)29-10-7-18(29)21-27-22(33-28-21)15-5-4-6-17(24)20(15)32-3/h4-6,8-9,11-12,18H,7,10H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-(3-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 464.91 g/mol, XLogP of 4.18, 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]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86269140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).