[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone

C21H19N3O5 — CID 110399523

IUPAC[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc2o1
InChIInChI=1S/C21H19N3O5/c1-13-22-16-10-14(2-4-17(16)29-13)20(25)23-6-8-24(9-7-23)21(26)15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBKSDSGJTWGZPAQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.46
Rot. Bonds2

About [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone

[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone (PubChem CID 110399523) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
PubChem CID110399523
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc2o1
InChIInChI=1S/C21H19N3O5/c1-13-22-16-10-14(2-4-17(16)29-13)20(25)23-6-8-24(9-7-23)21(26)15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11H,6-9,12H2,1H3
InChIKeyBKSDSGJTWGZPAQ-UHFFFAOYSA-N
XLogP2.46
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
CID 110399436
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399497
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone (CID 110399523) is [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone is Cc1nc2cc(C(=O)N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ccc2o1.
What is the InChIKey of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
The InChIKey is BKSDSGJTWGZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-22-16-10-14(2-4-17(16)29-13)20(25)23-6-8-24(9-7-23)21(26)15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone?
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone has a molecular weight of 393.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 110399523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).