3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide

C24H23ClN4O3 — CID 5308737

IUPAC3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1
InChIInChI=1S/C24H23ClN4O3/c1-14(2)29(13-20-26-23(28-32-20)17-9-7-8-15(3)12-17)24(30)21-16(4)31-27-22(21)18-10-5-6-11-19(18)25/h5-12,14H,13H2,1-4H3
InChIKeyTVQJCNVRHJCBHJ-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.71
Rot. Bonds6

About 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 5308737) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID5308737
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1
InChIInChI=1S/C24H23ClN4O3/c1-14(2)29(13-20-26-23(28-32-20)17-9-7-8-15(3)12-17)24(30)21-16(4)31-27-22(21)18-10-5-6-11-19(18)25/h5-12,14H,13H2,1-4H3
InChIKeyTVQJCNVRHJCBHJ-UHFFFAOYSA-N
XLogP5.71
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridine
CID 666253
5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 878335
3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-4-carboxamide
CID 1259131
3-(2-chlorophenyl)-N-cyclohexyl-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-isoxazolecarboxamide
CID 2236064
N-[(2-chlorophenyl)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-amine
CID 44526877
3-Butyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazole
CID 5008898
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 90422605
US9493446, Ref 10
CID 117872837
3-(2-chlorophenyl)-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-4-isoxazolecarboxamide
CID 1259392
3-(2-chlorophenyl)-5-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)isoxazole-4-carboxamide
CID 2809469
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 134152326
US9493446, Ref 7
CID 117870788

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide (CID 5308737) is 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is TVQJCNVRHJCBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-14(2)29(13-20-26-23(28-32-20)17-9-7-8-15(3)12-17)24(30)21-16(4)31-27-22(21)18-10-5-6-11-19(18)25/h5-12,14H,13H2,1-4H3.
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 5308737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).