1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone

C23H32N4O3 — CID 56775614

IUPAC1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)CC1
InChIInChI=1S/C23H32N4O3/c1-18(28)27-10-8-20(9-11-27)24-23(16-29-17-23)13-21-12-22(30-25-21)15-26(2)14-19-6-4-3-5-7-19/h3-7,12,20,24H,8-11,13-17H2,1-2H3
InChIKeyDXTXISARVACZQX-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.22
Rot. Bonds8

About 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone

1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone (PubChem CID 56775614) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone
PubChem CID56775614
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)CC1
InChIInChI=1S/C23H32N4O3/c1-18(28)27-10-8-20(9-11-27)24-23(16-29-17-23)13-21-12-22(30-25-21)15-26(2)14-19-6-4-3-5-7-19/h3-7,12,20,24H,8-11,13-17H2,1-2H3
InChIKeyDXTXISARVACZQX-UHFFFAOYSA-N
XLogP2.22
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
3-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-5-carboxamide
CID 17096081
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24793248
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(3-propyl-5-isoxazolyl)methyl]-3-piperidinecarboxamide
CID 24819349
5-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]-3-isoxazolecarboxamide
CID 2227937
US11306078, Example 4.002
CID 141678027
US11306078, Example 1.116
CID 141748932
US11306078, Example 1.151
CID 141748952
US11306078, Example 1.115
CID 141749037
4-Morpholinepropanamine, alpha-methyl-N-(3-phenyl-5-isoxazolyl)-
CID 3070624
1-[2-(3-fluorophenyl)ethyl]-N-[(3-isobutyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24790717
1-[(2-fluorophenyl)methyl]-6-oxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 24819405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone (CID 56775614) is 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)CC1.
What is the InChIKey of 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is DXTXISARVACZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18(28)27-10-8-20(9-11-27)24-23(16-29-17-23)13-21-12-22(30-25-21)15-26(2)14-19-6-4-3-5-7-19/h3-7,12,20,24H,8-11,13-17H2,1-2H3.
What are the key properties of 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 56775614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).