N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide

C18H24ClN3O2 — CID 91635804

IUPACN-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide
SMILESCc1ccc(-c2noc(C(NC(=O)CC(C)C)C(C)C)n2)cc1Cl
InChIInChI=1S/C18H24ClN3O2/c1-10(2)8-15(23)20-16(11(3)4)18-21-17(22-24-18)13-7-6-12(5)14(19)9-13/h6-7,9-11,16H,8H2,1-5H3,(H,20,23)
InChIKeyDYXXJIGVGAWUNC-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.56
Rot. Bonds6

About N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide

N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide (PubChem CID 91635804) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide
PubChem CID91635804
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide
SMILESCc1ccc(-c2noc(C(NC(=O)CC(C)C)C(C)C)n2)cc1Cl
InChIInChI=1S/C18H24ClN3O2/c1-10(2)8-15(23)20-16(11(3)4)18-21-17(22-24-18)13-7-6-12(5)14(19)9-13/h6-7,9-11,16H,8H2,1-5H3,(H,20,23)
InChIKeyDYXXJIGVGAWUNC-UHFFFAOYSA-N
XLogP4.56
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide?
The IUPAC name of N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide (CID 91635804) is N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide is Cc1ccc(-c2noc(C(NC(=O)CC(C)C)C(C)C)n2)cc1Cl.
What is the InChIKey of N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide?
The InChIKey is DYXXJIGVGAWUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-10(2)8-15(23)20-16(11(3)4)18-21-17(22-24-18)13-7-6-12(5)14(19)9-13/h6-7,9-11,16H,8H2,1-5H3,(H,20,23).
What are the key properties of N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide?
N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide has a molecular weight of 349.86 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-methylbutanamide is sourced from PubChem (CID 91635804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).