N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide

C18H21N3O2 — CID 122131595

IUPACN-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide
SMILESCC(C)c1noc(Cc2ccc(NC(=O)C3CC=CC3)cc2)n1
InChIInChI=1S/C18H21N3O2/c1-12(2)17-20-16(23-21-17)11-13-7-9-15(10-8-13)19-18(22)14-5-3-4-6-14/h3-4,7-10,12,14H,5-6,11H2,1-2H3,(H,19,22)
InChIKeyRUPPBQINGVROCY-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.69
Rot. Bonds5

About N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide

N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide (PubChem CID 122131595) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide
PubChem CID122131595
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide
SMILESCC(C)c1noc(Cc2ccc(NC(=O)C3CC=CC3)cc2)n1
InChIInChI=1S/C18H21N3O2/c1-12(2)17-20-16(23-21-17)11-13-7-9-15(10-8-13)19-18(22)14-5-3-4-6-14/h3-4,7-10,12,14H,5-6,11H2,1-2H3,(H,19,22)
InChIKeyRUPPBQINGVROCY-UHFFFAOYSA-N
XLogP3.69
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide (CID 122131595) is N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide is CC(C)c1noc(Cc2ccc(NC(=O)C3CC=CC3)cc2)n1.
What is the InChIKey of N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide?
The InChIKey is RUPPBQINGVROCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12(2)17-20-16(23-21-17)11-13-7-9-15(10-8-13)19-18(22)14-5-3-4-6-14/h3-4,7-10,12,14H,5-6,11H2,1-2H3,(H,19,22).
What are the key properties of N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide?
N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 122131595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).