(6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone

C28H26ClN3O2 — CID 110075995

IUPAC(6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cc2ccccc2)nc1)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1
InChIInChI=1S/C28H26ClN3O2/c29-24-10-4-8-21(14-24)16-26-18-31-27(34-26)23-9-5-13-32(19-23)28(33)22-11-12-25(30-17-22)15-20-6-2-1-3-7-20/h1-4,6-8,10-12,14,17-18,23H,5,9,13,15-16,19H2
InChIKeyITBNUDYRVVIWOM-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.92
Rot. Bonds6

About (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone

(6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 110075995) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
PubChem CID110075995
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name(6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cc2ccccc2)nc1)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1
InChIInChI=1S/C28H26ClN3O2/c29-24-10-4-8-21(14-24)16-26-18-31-27(34-26)23-9-5-13-32(19-23)28(33)22-11-12-25(30-17-22)15-20-6-2-1-3-7-20/h1-4,6-8,10-12,14,17-18,23H,5,9,13,15-16,19H2
InChIKeyITBNUDYRVVIWOM-UHFFFAOYSA-N
XLogP5.92
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-chlorophenyl)heptane
CID 16736447
7-(2-Chlorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16737009
7-(4-Chlorophenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptan-1-one
CID 16737010
Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-chlorophenyl)hept-6-yne
CID 16737627
5-(4-Chlorophenyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
CID 177651555
5-(3-Chlorophenyl)-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-oxazole
CID 2726945
2-[1-[(3,4-Dichlorophenyl)methyl]pyridin-1-ium-3-yl]-5-(4-methylphenyl)-1,3-oxazole bromide
CID 177650704
5-(4-chlorophenyl)-2-[1-[(2Z)-3,7-dimethylocta-2,6-dienyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
CID 177650882
5-(4-Chlorophenyl)-2-[1-(3-methylbut-2-enyl)pyridin-1-ium-3-yl]-1,3-oxazole bromide
CID 177651122
5-(4-Chlorophenyl)-2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
CID 177651148
5-(4-Chlorophenyl)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole;hydrobromide
CID 177651157
2-[1-[(4-Chlorophenyl)methyl]pyridin-1-ium-3-yl]-5-(4-methylphenyl)-1,3-oxazole bromide
CID 177651258

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (CID 110075995) is (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc(Cc2ccccc2)nc1)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1.
What is the InChIKey of (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is ITBNUDYRVVIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c29-24-10-4-8-21(14-24)16-26-18-31-27(34-26)23-9-5-13-32(19-23)28(33)22-11-12-25(30-17-22)15-20-6-2-1-3-7-20/h1-4,6-8,10-12,14,17-18,23H,5,9,13,15-16,19H2.
What are the key properties of (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
(6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 471.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-3-pyridinyl)-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110075995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).