1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone

C20H19N3O4 — CID 50822593

IUPAC1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C20H19N3O4/c24-20(14-5-6-18-19(11-14)26-13-25-18)23-9-7-22(8-10-23)12-16-15-3-1-2-4-17(15)27-21-16/h1-6,11H,7-10,12-13H2
InChIKeyPNEUHUANXCMEQR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.51
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 50822593) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID50822593
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C20H19N3O4/c24-20(14-5-6-18-19(11-14)26-13-25-18)23-9-7-22(8-10-23)12-16-15-3-1-2-4-17(15)27-21-16/h1-6,11H,7-10,12-13H2
InChIKeyPNEUHUANXCMEQR-UHFFFAOYSA-N
XLogP2.51
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 20972211
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 37300202
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 46399691
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone (CID 50822593) is 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PNEUHUANXCMEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-20(14-5-6-18-19(11-14)26-13-25-18)23-9-7-22(8-10-23)12-16-15-3-1-2-4-17(15)27-21-16/h1-6,11H,7-10,12-13H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 365.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50822593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).