[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C28H31N3O4 — CID 90504194

IUPAC[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C3(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)CC3)no2)cc1OC
InChIInChI=1S/C28H31N3O4/c1-33-23-11-10-22(19-25(23)34-2)24-20-26(29-35-24)28(12-13-28)27(32)31-17-15-30(16-18-31)14-6-9-21-7-4-3-5-8-21/h3-11,19-20H,12-18H2,1-2H3/b9-6+
InChIKeyIDADOBYEESQESQ-RMKNXTFCSA-N
MW473.57 g/mol
LogP4.25
Rot. Bonds8

About [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 90504194) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID90504194
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C3(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)CC3)no2)cc1OC
InChIInChI=1S/C28H31N3O4/c1-33-23-11-10-22(19-25(23)34-2)24-20-26(29-35-24)28(12-13-28)27(32)31-17-15-30(16-18-31)14-6-9-21-7-4-3-5-8-21/h3-11,19-20H,12-18H2,1-2H3/b9-6+
InChIKeyIDADOBYEESQESQ-RMKNXTFCSA-N
XLogP4.25
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 90503978
ethyl 4-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 90503998
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 90504217
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90504215
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504008
(4-benzylpiperazin-1-yl)-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanone
CID 90503696
2-(3,4-dimethoxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 6025296
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38150575
[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 90503693
1-[4-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 90503872
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 90504059
[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 90503702

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 90504194) is [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C3(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)CC3)no2)cc1OC.
What is the InChIKey of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is IDADOBYEESQESQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-33-23-11-10-22(19-25(23)34-2)24-20-26(29-35-24)28(12-13-28)27(32)31-17-15-30(16-18-31)14-6-9-21-7-4-3-5-8-21/h3-11,19-20H,12-18H2,1-2H3/b9-6+.
What are the key properties of [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 473.57 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90504194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).