4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole

C27H35N3O4 — CID 66791825

IUPAC4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole
SMILESCCCC(Oc1cc(OC(C)C)ccc1-c1oncc1-c1ccc(OC)cc1)N1CCNCC1
InChIInChI=1S/C27H35N3O4/c1-5-6-26(30-15-13-28-14-16-30)33-25-17-22(32-19(2)3)11-12-23(25)27-24(18-29-34-27)20-7-9-21(31-4)10-8-20/h7-12,17-19,26,28H,5-6,13-16H2,1-4H3
InChIKeyDUTCCERHULFWCN-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.21
Rot. Bonds10

About 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole

4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole (PubChem CID 66791825) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole
PubChem CID66791825
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole
SMILESCCCC(Oc1cc(OC(C)C)ccc1-c1oncc1-c1ccc(OC)cc1)N1CCNCC1
InChIInChI=1S/C27H35N3O4/c1-5-6-26(30-15-13-28-14-16-30)33-25-17-22(32-19(2)3)11-12-23(25)27-24(18-29-34-27)20-7-9-21(31-4)10-8-20/h7-12,17-19,26,28H,5-6,13-16H2,1-4H3
InChIKeyDUTCCERHULFWCN-UHFFFAOYSA-N
XLogP5.21
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methoxyphenyl)-4-piperazin-1-yl-1,2-oxazole
CID 117209973
5-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]phenol
CID 137228385
2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol
CID 137228389
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534
1-[(1S)-1-(3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171273682
5-(3-methoxy-4,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,2-oxazole
CID 58178317
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171163196
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[(1S)-1-(2,4-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308814
1-[1-(4-methoxyphenoxy)propan-2-yl]piperazine;dihydrochloride
CID 82021732
1-[1-(4-methoxyphenyl)propyl]piperazine
CID 3971378

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole?
The IUPAC name of 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole (CID 66791825) is 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole?
The canonical SMILES for 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole is CCCC(Oc1cc(OC(C)C)ccc1-c1oncc1-c1ccc(OC)cc1)N1CCNCC1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole?
The InChIKey is DUTCCERHULFWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-6-26(30-15-13-28-14-16-30)33-25-17-22(32-19(2)3)11-12-23(25)27-24(18-29-34-27)20-7-9-21(31-4)10-8-20/h7-12,17-19,26,28H,5-6,13-16H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole?
4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole has a molecular weight of 465.59 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-[2-(1-piperazin-1-ylbutoxy)-4-propan-2-yloxyphenyl]-1,2-oxazole is sourced from PubChem (CID 66791825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).