2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole

C22H27N5O4 — CID 45250222

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CCN(Cc4nccn4C)CC3)c(C)o2)cc2c1OCO2
InChIInChI=1S/C22H27N5O4/c1-15-17(12-26-6-8-27(9-7-26)13-20-23-4-5-25(20)2)24-22(31-15)16-10-18(28-3)21-19(11-16)29-14-30-21/h4-5,10-11H,6-9,12-14H2,1-3H3
InChIKeyQLGCBFSYZCRNAD-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.44
Rot. Bonds6

About 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole

2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 45250222) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID45250222
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CCN(Cc4nccn4C)CC3)c(C)o2)cc2c1OCO2
InChIInChI=1S/C22H27N5O4/c1-15-17(12-26-6-8-27(9-7-26)13-20-23-4-5-25(20)2)24-22(31-15)16-10-18(28-3)21-19(11-16)29-14-30-21/h4-5,10-11H,6-9,12-14H2,1-3H3
InChIKeyQLGCBFSYZCRNAD-UHFFFAOYSA-N
XLogP2.44
TPSA78.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole (CID 45250222) is 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole is COc1cc(-c2nc(CN3CCN(Cc4nccn4C)CC3)c(C)o2)cc2c1OCO2.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is QLGCBFSYZCRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-15-17(12-26-6-8-27(9-7-26)13-20-23-4-5-25(20)2)24-22(31-15)16-10-18(28-3)21-19(11-16)29-14-30-21/h4-5,10-11H,6-9,12-14H2,1-3H3.
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole?
2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 425.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 45250222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).