[(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone

C20H28N6O2 — CID 42094127

IUPAC[(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C20H28N6O2/c1-2-16-6-3-4-9-26(16)19(27)17-15-28-18(23-17)14-24-10-12-25(13-11-24)20-21-7-5-8-22-20/h5,7-8,15-16H,2-4,6,9-14H2,1H3/t16-/m0/s1
InChIKeyJPAVSMIMSYYJQO-INIZCTEOSA-N
MW384.48 g/mol
LogP2.19
Rot. Bonds5

About [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone

[(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 42094127) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
PubChem CID42094127
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name[(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C20H28N6O2/c1-2-16-6-3-4-9-26(16)19(27)17-15-28-18(23-17)14-24-10-12-25(13-11-24)20-21-7-5-8-22-20/h5,7-8,15-16H,2-4,6,9-14H2,1H3/t16-/m0/s1
InChIKeyJPAVSMIMSYYJQO-INIZCTEOSA-N
XLogP2.19
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone (CID 42094127) is [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone is CC[C@H]1CCCCN1C(=O)c1coc(CN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is JPAVSMIMSYYJQO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-2-16-6-3-4-9-26(16)19(27)17-15-28-18(23-17)14-24-10-12-25(13-11-24)20-21-7-5-8-22-20/h5,7-8,15-16H,2-4,6,9-14H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone?
[(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethylpiperidin-1-yl]-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 42094127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).