5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide

C21H22ClN3O3 — CID 5308564

IUPAC5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C
InChIInChI=1S/C21H22ClN3O3/c1-13(2)25(21(26)17-11-16(22)8-9-18(17)27-4)12-19-23-20(24-28-19)15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3
InChIKeyABYXKGBQBLVBCB-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.76
Rot. Bonds6

About 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide

5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 5308564) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID5308564
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C
InChIInChI=1S/C21H22ClN3O3/c1-13(2)25(21(26)17-11-16(22)8-9-18(17)27-4)12-19-23-20(24-28-19)15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3
InChIKeyABYXKGBQBLVBCB-UHFFFAOYSA-N
XLogP4.76
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2980615
2,4-dimethoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2991778
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 6494658
2,6-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164377
2-chloro-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 17020222
5-chloro-2-methoxy-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 30154205
3-(2-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 8895624
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 3164331
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 8836674
3-ethyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 6473563
5-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylbenzamide
CID 8875250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide (CID 5308564) is 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide is COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C.
What is the InChIKey of 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is ABYXKGBQBLVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)25(21(26)17-11-16(22)8-9-18(17)27-4)12-19-23-20(24-28-19)15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3.
What are the key properties of 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 399.88 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 5308564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).