[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone

C22H26N4O3 — CID 129131877

IUPAC[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
SMILESC/C=C\C=C/C(=C\C)c1nc(C(=O)N2CCNCC2COc2cccnc2)co1
InChIInChI=1S/C22H26N4O3/c1-3-5-6-8-17(4-2)21-25-20(16-29-21)22(27)26-12-11-24-13-18(26)15-28-19-9-7-10-23-14-19/h3-10,14,16,18,24H,11-13,15H2,1-2H3/b5-3-,8-6-,17-4+
InChIKeyUCXFAEMXKSOWEZ-VYNYJZCISA-N
MW394.48 g/mol
LogP3.10
Rot. Bonds7

About [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone

[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone (PubChem CID 129131877) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
PubChem CID129131877
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
SMILESC/C=C\C=C/C(=C\C)c1nc(C(=O)N2CCNCC2COc2cccnc2)co1
InChIInChI=1S/C22H26N4O3/c1-3-5-6-8-17(4-2)21-25-20(16-29-21)22(27)26-12-11-24-13-18(26)15-28-19-9-7-10-23-14-19/h3-10,14,16,18,24H,11-13,15H2,1-2H3/b5-3-,8-6-,17-4+
InChIKeyUCXFAEMXKSOWEZ-VYNYJZCISA-N
XLogP3.10
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-1,3-oxazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797032
[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797003
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878344
(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796692
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878117
N-(4-chlorophenyl)-N-methyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797456
N-[4-(4-methoxyphenyl)phenyl]-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878565
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797196

Frequently Asked Questions

What is the IUPAC name of [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone (CID 129131877) is [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone is C/C=C\C=C/C(=C\C)c1nc(C(=O)N2CCNCC2COc2cccnc2)co1.
What is the InChIKey of [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The InChIKey is UCXFAEMXKSOWEZ-VYNYJZCISA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-5-6-8-17(4-2)21-25-20(16-29-21)22(27)26-12-11-24-13-18(26)15-28-19-9-7-10-23-14-19/h3-10,14,16,18,24H,11-13,15H2,1-2H3/b5-3-,8-6-,17-4+.
What are the key properties of [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
[2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 129131877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).