(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone

C28H33N3O3 — CID 11532693

IUPAC(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone
SMILESCC1(C(=O)N2CCCC2)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C28H33N3O3/c1-28(27(33)31-15-5-6-16-31)20-25(29-34-28)23-9-11-24(12-10-23)26(32)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-4,7-12,22H,5-6,13-20H2,1H3
InChIKeyUPIQQZWIZISGCJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.29
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone

(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 11532693) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone
PubChem CID11532693
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone
SMILESCC1(C(=O)N2CCCC2)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C28H33N3O3/c1-28(27(33)31-15-5-6-16-31)20-25(29-34-28)23-9-11-24(12-10-23)26(32)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-4,7-12,22H,5-6,13-20H2,1H3
InChIKeyUPIQQZWIZISGCJ-UHFFFAOYSA-N
XLogP4.29
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone (CID 11532693) is (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone is CC1(C(=O)N2CCCC2)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone?
The InChIKey is UPIQQZWIZISGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-28(27(33)31-15-5-6-16-31)20-25(29-34-28)23-9-11-24(12-10-23)26(32)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-4,7-12,22H,5-6,13-20H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone?
(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 11532693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).