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

C21H24N6O3 — CID 142338267

IUPAC[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)c4ncco4)CC3)n2)cc1NC(C)C
InChIInChI=1S/C21H24N6O3/c1-13(2)24-17-11-15(3-4-16(17)12-22)18-25-19(30-26-18)14-5-8-27(9-6-14)21(28)20-23-7-10-29-20/h3-4,7,10-14,22,24H,5-6,8-9H2,1-2H3/b22-12+
InChIKeyIHEAENXJCGWHSZ-WSDLNYQXSA-N
MW408.46 g/mol
LogP3.56
Rot. Bonds6

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

[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone (PubChem CID 142338267) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
PubChem CID142338267
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)c4ncco4)CC3)n2)cc1NC(C)C
InChIInChI=1S/C21H24N6O3/c1-13(2)24-17-11-15(3-4-16(17)12-22)18-25-19(30-26-18)14-5-8-27(9-6-14)21(28)20-23-7-10-29-20/h3-4,7,10-14,22,24H,5-6,8-9H2,1-2H3/b22-12+
InChIKeyIHEAENXJCGWHSZ-WSDLNYQXSA-N
XLogP3.56
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone?
The IUPAC name of [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) is [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone?
The canonical SMILES for [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)c4ncco4)CC3)n2)cc1NC(C)C.
What is the InChIKey of [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone?
The InChIKey is IHEAENXJCGWHSZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13(2)24-17-11-15(3-4-16(17)12-22)18-25-19(30-26-18)14-5-8-27(9-6-14)21(28)20-23-7-10-29-20/h3-4,7,10-14,22,24H,5-6,8-9H2,1-2H3/b22-12+.
What are the key properties of [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone?
[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone has a molecular weight of 408.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 142338267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).