5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole

C16H23N5O — CID 95353474

IUPAC5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN2CCC[C@H](c3ccncn3)C2)no1
InChIInChI=1S/C16H23N5O/c1-16(2,3)15-19-14(20-22-15)10-21-8-4-5-12(9-21)13-6-7-17-11-18-13/h6-7,11-12H,4-5,8-10H2,1-3H3/t12-/m0/s1
InChIKeyIULACAIEAIRALN-LBPRGKRZSA-N
MW301.39 g/mol
LogP2.54
Rot. Bonds3

About 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole

5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95353474) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95353474
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(CN2CCC[C@H](c3ccncn3)C2)no1
InChIInChI=1S/C16H23N5O/c1-16(2,3)15-19-14(20-22-15)10-21-8-4-5-12(9-21)13-6-7-17-11-18-13/h6-7,11-12H,4-5,8-10H2,1-3H3/t12-/m0/s1
InChIKeyIULACAIEAIRALN-LBPRGKRZSA-N
XLogP2.54
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-tert-butyl-3-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95973173
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920036
4-[(3R)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]pyrimidine
CID 98323673
5-[[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,3-thiazole
CID 124980487
4-[(3S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124976907
2-tert-butyl-5-(3-pyrimidin-4-ylpiperidin-1-yl)-1,3,4-oxadiazole
CID 86283846
2-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]acetic acid
CID 62690798
1-[1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914755
4-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidine
CID 124961155
5-tert-butyl-3-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 60977909
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidine
CID 110096175
4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
CID 124984221

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 95353474) is 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(CN2CCC[C@H](c3ccncn3)C2)no1.
What is the InChIKey of 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IULACAIEAIRALN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O/c1-16(2,3)15-19-14(20-22-15)10-21-8-4-5-12(9-21)13-6-7-17-11-18-13/h6-7,11-12H,4-5,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 301.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95353474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).