[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone

C27H33N3O2 — CID 92768570

IUPAC[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(-c2cccnc2)c1C(=O)N1CCC[C@@H](CCc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C27H33N3O2/c1-19-24(25(32-29-19)22-8-5-15-28-17-22)26(31)30-16-6-7-21(18-30)10-9-20-11-13-23(14-12-20)27(2,3)4/h5,8,11-15,17,21H,6-7,9-10,16,18H2,1-4H3/t21-/m0/s1
InChIKeyWGFMAMCHKBDEAJ-NRFANRHFSA-N
MW431.58 g/mol
LogP5.83
Rot. Bonds5

About [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone

[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone (PubChem CID 92768570) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone
PubChem CID92768570
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(-c2cccnc2)c1C(=O)N1CCC[C@@H](CCc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C27H33N3O2/c1-19-24(25(32-29-19)22-8-5-15-28-17-22)26(31)30-16-6-7-21(18-30)10-9-20-11-13-23(14-12-20)27(2,3)4/h5,8,11-15,17,21H,6-7,9-10,16,18H2,1-4H3/t21-/m0/s1
InChIKeyWGFMAMCHKBDEAJ-NRFANRHFSA-N
XLogP5.83
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone (CID 92768570) is [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone is Cc1noc(-c2cccnc2)c1C(=O)N1CCC[C@@H](CCc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is WGFMAMCHKBDEAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19-24(25(32-29-19)22-8-5-15-28-17-22)26(31)30-16-6-7-21(18-30)10-9-20-11-13-23(14-12-20)27(2,3)4/h5,8,11-15,17,21H,6-7,9-10,16,18H2,1-4H3/t21-/m0/s1.
What are the key properties of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone?
[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 431.58 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-(3-methyl-5-pyridin-3-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 92768570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).