3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide

C27H33N3O3 — CID 90716196

IUPAC3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide
SMILESCCCNC(=O)C1(C)C=C(c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)NO1
InChIInChI=1S/C27H33N3O3/c1-3-14-28-26(32)27(2)19-24(29-33-27)22-10-7-11-23(18-22)25(31)30-15-12-21(13-16-30)17-20-8-5-4-6-9-20/h4-11,18-19,21,29H,3,12-17H2,1-2H3,(H,28,32)
InChIKeyZSAXIGHFPZRUBP-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.94
Rot. Bonds7

About 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide

3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide (PubChem CID 90716196) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide
PubChem CID90716196
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide
SMILESCCCNC(=O)C1(C)C=C(c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)NO1
InChIInChI=1S/C27H33N3O3/c1-3-14-28-26(32)27(2)19-24(29-33-27)22-10-7-11-23(18-22)25(31)30-15-12-21(13-16-30)17-20-8-5-4-6-9-20/h4-11,18-19,21,29H,3,12-17H2,1-2H3,(H,28,32)
InChIKeyZSAXIGHFPZRUBP-UHFFFAOYSA-N
XLogP3.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide (CID 90716196) is 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide is CCCNC(=O)C1(C)C=C(c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)NO1.
What is the InChIKey of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide?
The InChIKey is ZSAXIGHFPZRUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-14-28-26(32)27(2)19-24(29-33-27)22-10-7-11-23(18-22)25(31)30-15-12-21(13-16-30)17-20-8-5-4-6-9-20/h4-11,18-19,21,29H,3,12-17H2,1-2H3,(H,28,32).
What are the key properties of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide?
3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90716196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).