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

C20H17N3O5 — CID 110399436

IUPAC[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc3ocnc3c2)CC1
InChIInChI=1S/C20H17N3O5/c24-19(13-1-3-16-15(9-13)21-11-26-16)22-5-7-23(8-6-22)20(25)14-2-4-17-18(10-14)28-12-27-17/h1-4,9-11H,5-8,12H2
InChIKeyNMPJWNVVDZEYED-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.15
Rot. Bonds2

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

[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone (PubChem CID 110399436) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
PubChem CID110399436
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc3ocnc3c2)CC1
InChIInChI=1S/C20H17N3O5/c24-19(13-1-3-16-15(9-13)21-11-26-16)22-5-7-23(8-6-22)20(25)14-2-4-17-18(10-14)28-12-27-17/h1-4,9-11H,5-8,12H2
InChIKeyNMPJWNVVDZEYED-UHFFFAOYSA-N
XLogP2.15
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110399443
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
[4-(1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 110399395
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzoxazol-5-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110388164
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-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646151
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
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]-(1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone (CID 110399436) is [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc3ocnc3c2)CC1.
What is the InChIKey of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone?
The InChIKey is NMPJWNVVDZEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-19(13-1-3-16-15(9-13)21-11-26-16)22-5-7-23(8-6-22)20(25)14-2-4-17-18(10-14)28-12-27-17/h1-4,9-11H,5-8,12H2.
What are the key properties of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone?
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone has a molecular weight of 379.37 g/mol, XLogP of 2.15, 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]-(1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 110399436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).