[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

C22H21N5O3S — CID 121097417

IUPAC[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccccc1Cc1noc(C2CN(C(=O)c3sc(-n4cccc4)nc3C)C2)n1
InChIInChI=1S/C22H21N5O3S/c1-14-19(31-22(23-14)26-9-5-6-10-26)21(28)27-12-16(13-27)20-24-18(25-30-20)11-15-7-3-4-8-17(15)29-2/h3-10,16H,11-13H2,1-2H3
InChIKeyUDNYTTRXIDUWEX-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.46
Rot. Bonds6

About [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone

[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (PubChem CID 121097417) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
PubChem CID121097417
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccccc1Cc1noc(C2CN(C(=O)c3sc(-n4cccc4)nc3C)C2)n1
InChIInChI=1S/C22H21N5O3S/c1-14-19(31-22(23-14)26-9-5-6-10-26)21(28)27-12-16(13-27)20-24-18(25-30-20)11-15-7-3-4-8-17(15)29-2/h3-10,16H,11-13H2,1-2H3
InChIKeyUDNYTTRXIDUWEX-UHFFFAOYSA-N
XLogP3.46
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 121097608
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121097799
1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylbutan-1-one
CID 71784336
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
1-[2-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 121097611
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-thiophen-2-ylazetidine-1-carboxamide
CID 121097778
2-(3-methoxyphenoxy)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097548
N-(2,4-dimethoxyphenyl)-3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 121097779
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096669
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 121097788
5-(1-ethylsulfonylazetidin-3-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784381

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone (CID 121097417) is [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is COc1ccccc1Cc1noc(C2CN(C(=O)c3sc(-n4cccc4)nc3C)C2)n1.
What is the InChIKey of [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is UDNYTTRXIDUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14-19(31-22(23-14)26-9-5-6-10-26)21(28)27-12-16(13-27)20-24-18(25-30-20)11-15-7-3-4-8-17(15)29-2/h3-10,16H,11-13H2,1-2H3.
What are the key properties of [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone?
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 435.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 121097417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).