1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C27H40N4O2 — CID 66553035

IUPAC1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)o1
InChIInChI=1S/C27H40N4O2/c1-20-9-15-30(16-10-20)14-6-13-28-26(32)23-11-17-31(18-12-23)19-25-22(3)33-27(29-25)24-8-5-4-7-21(24)2/h4-5,7-8,20,23H,6,9-19H2,1-3H3,(H,28,32)
InChIKeyVWRQNPQHOUWYTL-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.41
Rot. Bonds8

About 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 66553035) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID66553035
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)o1
InChIInChI=1S/C27H40N4O2/c1-20-9-15-30(16-10-20)14-6-13-28-26(32)23-11-17-31(18-12-23)19-25-22(3)33-27(29-25)24-8-5-4-7-21(24)2/h4-5,7-8,20,23H,6,9-19H2,1-3H3,(H,28,32)
InChIKeyVWRQNPQHOUWYTL-UHFFFAOYSA-N
XLogP4.41
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 66553035) is 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)o1.
What is the InChIKey of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is VWRQNPQHOUWYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-20-9-15-30(16-10-20)14-6-13-28-26(32)23-11-17-31(18-12-23)19-25-22(3)33-27(29-25)24-8-5-4-7-21(24)2/h4-5,7-8,20,23H,6,9-19H2,1-3H3,(H,28,32).
What are the key properties of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 452.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 66553035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).