3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine

C21H21ClN4O — CID 53133995

IUPAC3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine
SMILESClc1ccc(-c2nnc(-c3cccnc3NCCC3=CCCCC3)o2)cc1
InChIInChI=1S/C21H21ClN4O/c22-17-10-8-16(9-11-17)20-25-26-21(27-20)18-7-4-13-23-19(18)24-14-12-15-5-2-1-3-6-15/h4-5,7-11,13H,1-3,6,12,14H2,(H,23,24)
InChIKeyVVTQHWFSGZYGEP-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.75
Rot. Bonds6

About 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine

3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine (PubChem CID 53133995) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine
PubChem CID53133995
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine
SMILESClc1ccc(-c2nnc(-c3cccnc3NCCC3=CCCCC3)o2)cc1
InChIInChI=1S/C21H21ClN4O/c22-17-10-8-16(9-11-17)20-25-26-21(27-20)18-7-4-13-23-19(18)24-14-12-15-5-2-1-3-6-15/h4-5,7-11,13H,1-3,6,12,14H2,(H,23,24)
InChIKeyVVTQHWFSGZYGEP-UHFFFAOYSA-N
XLogP5.75
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine (CID 53133995) is 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine is Clc1ccc(-c2nnc(-c3cccnc3NCCC3=CCCCC3)o2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine?
The InChIKey is VVTQHWFSGZYGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-10-8-16(9-11-17)20-25-26-21(27-20)18-7-4-13-23-19(18)24-14-12-15-5-2-1-3-6-15/h4-5,7-11,13H,1-3,6,12,14H2,(H,23,24).
What are the key properties of 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine?
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine has a molecular weight of 380.88 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 53133995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).