N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

C26H28N6O4 — CID 134478223

IUPACN-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccc4)CC3)n2)cc1NC1COC1
InChIInChI=1S/C26H28N6O4/c27-13-20-7-6-19(12-22(20)29-21-15-35-16-21)24-30-26(36-31-24)18-8-10-32(11-9-18)23(33)14-28-25(34)17-4-2-1-3-5-17/h1-7,12-13,18,21,27,29H,8-11,14-16H2,(H,28,34)/b27-13+
InChIKeyTWCCITIMYNWVNC-UVHMKAGCSA-N
MW488.55 g/mol
LogP2.68
Rot. Bonds8

About N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 134478223) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
PubChem CID134478223
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC NameN-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccc4)CC3)n2)cc1NC1COC1
InChIInChI=1S/C26H28N6O4/c27-13-20-7-6-19(12-22(20)29-21-15-35-16-21)24-30-26(36-31-24)18-8-10-32(11-9-18)23(33)14-28-25(34)17-4-2-1-3-5-17/h1-7,12-13,18,21,27,29H,8-11,14-16H2,(H,28,34)/b27-13+
InChIKeyTWCCITIMYNWVNC-UVHMKAGCSA-N
XLogP2.68
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478623
N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478140
methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439726
N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine
CID 153382529
N-[2-[4-[3-(1,4-dimethylphthalazin-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478084
[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
CID 142573522
(2-fluorophenyl)-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478135
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142338179
N-[2-[4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134477962
tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane
CID 142520799
[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
CID 142338267
N-[2-[4-[3-(4-acetamidophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53130355

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (CID 134478223) is N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4ccccc4)CC3)n2)cc1NC1COC1.
What is the InChIKey of N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is TWCCITIMYNWVNC-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H28N6O4/c27-13-20-7-6-19(12-22(20)29-21-15-35-16-21)24-30-26(36-31-24)18-8-10-32(11-9-18)23(33)14-28-25(34)17-4-2-1-3-5-17/h1-7,12-13,18,21,27,29H,8-11,14-16H2,(H,28,34)/b27-13+.
What are the key properties of N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?
N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 488.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 134478223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).