[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C25H24ClN3O4 — CID 90504805

IUPAC[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)CC1
InChIInChI=1S/C25H24ClN3O4/c1-16-2-4-18(26)13-19(16)28-8-10-29(11-9-28)24(30)25(6-7-25)23-14-21(33-27-23)17-3-5-20-22(12-17)32-15-31-20/h2-5,12-14H,6-11,15H2,1H3
InChIKeyBEYUAXIEPGFHKG-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.41
Rot. Bonds4

About [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 90504805) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID90504805
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)CC1
InChIInChI=1S/C25H24ClN3O4/c1-16-2-4-18(26)13-19(16)28-8-10-29(11-9-28)24(30)25(6-7-25)23-14-21(33-27-23)17-3-5-20-22(12-17)32-15-31-20/h2-5,12-14H,6-11,15H2,1H3
InChIKeyBEYUAXIEPGFHKG-UHFFFAOYSA-N
XLogP4.41
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 90504805) is [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2(c3cc(-c4ccc5c(c4)OCO5)on3)CC2)CC1.
What is the InChIKey of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is BEYUAXIEPGFHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-16-2-4-18(26)13-19(16)28-8-10-29(11-9-28)24(30)25(6-7-25)23-14-21(33-27-23)17-3-5-20-22(12-17)32-15-31-20/h2-5,12-14H,6-11,15H2,1H3.
What are the key properties of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 465.94 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90504805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).