5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one

C24H30N4O2 — CID 143501455

IUPAC5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC/C=C(\C)C1CN(Cc2ccc(N3CCN(Cc4ccccn4)CC3)cc2)C(=O)O1
InChIInChI=1S/C24H30N4O2/c1-3-19(2)23-18-28(24(29)30-23)16-20-7-9-22(10-8-20)27-14-12-26(13-15-27)17-21-6-4-5-11-25-21/h3-11,23H,12-18H2,1-2H3/b19-3+
InChIKeyBZRDBGMWPJNUFL-QBROUFQSSA-N
MW406.53 g/mol
LogP3.69
Rot. Bonds6

About 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one

5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 143501455) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID143501455
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESC/C=C(\C)C1CN(Cc2ccc(N3CCN(Cc4ccccn4)CC3)cc2)C(=O)O1
InChIInChI=1S/C24H30N4O2/c1-3-19(2)23-18-28(24(29)30-23)16-20-7-9-22(10-8-20)27-14-12-26(13-15-27)17-21-6-4-5-11-25-21/h3-11,23H,12-18H2,1-2H3/b19-3+
InChIKeyBZRDBGMWPJNUFL-QBROUFQSSA-N
XLogP3.69
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane
CID 143501454
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
(5R)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57473700
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzamide
CID 11167336
3-[[4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
CID 70312883
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
1-benzyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154580851
(6R)-4-(pyridin-2-ylmethyl)-1,4-oxazepan-6-ol
CID 75367760
[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-pyridinyl]methanol
CID 131914452
2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
CID 71978279
oxalic acid;1-phenyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
CID 2912739

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one (CID 143501455) is 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one is C/C=C(\C)C1CN(Cc2ccc(N3CCN(Cc4ccccn4)CC3)cc2)C(=O)O1.
What is the InChIKey of 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is BZRDBGMWPJNUFL-QBROUFQSSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-19(2)23-18-28(24(29)30-23)16-20-7-9-22(10-8-20)27-14-12-26(13-15-27)17-21-6-4-5-11-25-21/h3-11,23H,12-18H2,1-2H3/b19-3+.
What are the key properties of 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one?
5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 406.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143501455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).