ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C17H23N5O4 — CID 7085807

IUPACethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H23N5O4/c1-2-25-16(24)14-10-13(26-21-14)11-20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-13H,2,4-5,8-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyVDILODALGSHKAZ-ZDUSSCGKSA-N
MW361.40 g/mol
LogP0.52
Rot. Bonds6

About ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 7085807) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID7085807
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nameethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H23N5O4/c1-2-25-16(24)14-10-13(26-21-14)11-20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-13H,2,4-5,8-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyVDILODALGSHKAZ-ZDUSSCGKSA-N
XLogP0.52
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 7085807) is ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@H](CNC(=O)C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is VDILODALGSHKAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-2-25-16(24)14-10-13(26-21-14)11-20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-13H,2,4-5,8-11H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 7085807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).