(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

C23H29N5O3 — CID 142520861

IUPAC(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILES[H]/N=C/c1ccc(-c2nc(C3CCN(C(=O)C4(CC)CC4)CC3)no2)cc1NC1COC1
InChIInChI=1S/C23H29N5O3/c1-2-23(7-8-23)22(29)28-9-5-15(6-10-28)20-26-21(31-27-20)16-3-4-17(12-24)19(11-16)25-18-13-30-14-18/h3-4,11-12,15,18,24-25H,2,5-10,13-14H2,1H3/b24-12+
InChIKeyAZVPXVFKBOAKPT-WYMPLXKRSA-N
MW423.52 g/mol
LogP3.44
Rot. Bonds7

About (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone

(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 142520861) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID142520861
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILES[H]/N=C/c1ccc(-c2nc(C3CCN(C(=O)C4(CC)CC4)CC3)no2)cc1NC1COC1
InChIInChI=1S/C23H29N5O3/c1-2-23(7-8-23)22(29)28-9-5-15(6-10-28)20-26-21(31-27-20)16-3-4-17(12-24)19(11-16)25-18-13-30-14-18/h3-4,11-12,15,18,24-25H,2,5-10,13-14H2,1H3/b24-12+
InChIKeyAZVPXVFKBOAKPT-WYMPLXKRSA-N
XLogP3.44
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 142520861) is (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is [H]/N=C/c1ccc(-c2nc(C3CCN(C(=O)C4(CC)CC4)CC3)no2)cc1NC1COC1.
What is the InChIKey of (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is AZVPXVFKBOAKPT-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-23(7-8-23)22(29)28-9-5-15(6-10-28)20-26-21(31-27-20)16-3-4-17(12-24)19(11-16)25-18-13-30-14-18/h3-4,11-12,15,18,24-25H,2,5-10,13-14H2,1H3/b24-12+.
What are the key properties of (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 142520861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).