N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C26H26ClN3O4 — CID 10096671

IUPACN-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIInChI=1S/C26H26ClN3O4/c1-17-23(24(29-34-17)20-10-6-7-11-21(20)27)25(33)28-16-22(32)30-14-12-26(13-15-30,18(2)31)19-8-4-3-5-9-19/h3-11H,12-16H2,1-2H3,(H,28,33)
InChIKeyDIKIDHKYKAQIIR-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.18
Rot. Bonds6

About N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 10096671) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID10096671
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC NameN-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIInChI=1S/C26H26ClN3O4/c1-17-23(24(29-34-17)20-10-6-7-11-21(20)27)25(33)28-16-22(32)30-14-12-26(13-15-30,18(2)31)19-8-4-3-5-9-19/h3-11H,12-16H2,1-2H3,(H,28,33)
InChIKeyDIKIDHKYKAQIIR-UHFFFAOYSA-N
XLogP4.18
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 10096671) is N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CC(=O)C1(c2ccccc2)CCN(C(=O)CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1.
What is the InChIKey of N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is DIKIDHKYKAQIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-17-23(24(29-34-17)20-10-6-7-11-21(20)27)25(33)28-16-22(32)30-14-12-26(13-15-30,18(2)31)19-8-4-3-5-9-19/h3-11H,12-16H2,1-2H3,(H,28,33).
What are the key properties of N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 10096671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).