2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C21H22N4O4 — CID 136691315

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)on1
InChIInChI=1S/C21H22N4O4/c1-13-7-18(29-24-13)16-10-22-23-21(16)15-3-2-6-25(11-15)20(26)9-14-4-5-17-19(8-14)28-12-27-17/h4-5,7-8,10,15H,2-3,6,9,11-12H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyRUMSEORMSPTITL-HNNXBMFYSA-N
MW394.43 g/mol
LogP3.05
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 136691315) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID136691315
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)on1
InChIInChI=1S/C21H22N4O4/c1-13-7-18(29-24-13)16-10-22-23-21(16)15-3-2-6-25(11-15)20(26)9-14-4-5-17-19(8-14)28-12-27-17/h4-5,7-8,10,15H,2-3,6,9,11-12H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyRUMSEORMSPTITL-HNNXBMFYSA-N
XLogP3.05
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone 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

2-(4-fluorophenyl)-1-[3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 135719726
[(3R)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 136798263
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124886210
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
1-[2-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136766095
2-(3-chlorophenyl)-1-[(2R)-2-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 136860499
2-(4-fluorophenyl)-1-[3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 16670305
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
3-methyl-5-[5-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136673309
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97271823
2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110224791

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 136691315) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is Cc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)on1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is RUMSEORMSPTITL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-7-18(29-24-13)16-10-22-23-21(16)15-3-2-6-25(11-15)20(26)9-14-4-5-17-19(8-14)28-12-27-17/h4-5,7-8,10,15H,2-3,6,9,11-12H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 394.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 136691315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).