5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide

C29H36N4O3 — CID 22048939

IUPAC5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
InChIInChI=1S/C29H36N4O3/c1-20(2)28(34)31-25-12-7-11-24(19-25)22-13-17-33(18-14-22)16-8-15-30-29(35)26-21(3)36-32-27(26)23-9-5-4-6-10-23/h4-7,9-12,19-20,22H,8,13-18H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyTVSIKZGEYFQLLC-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.24
Rot. Bonds9

About 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide

5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 22048939) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID22048939
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
InChIInChI=1S/C29H36N4O3/c1-20(2)28(34)31-25-12-7-11-24(19-25)22-13-17-33(18-14-22)16-8-15-30-29(35)26-21(3)36-32-27(26)23-9-5-4-6-10-23/h4-7,9-12,19-20,22H,8,13-18H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyTVSIKZGEYFQLLC-UHFFFAOYSA-N
XLogP5.24
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 60516330
3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
CID 22048745
6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 22048795
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide
CID 142203420
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
2-(4-chlorophenyl)-2-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]propanamide
CID 10458014
N-[3-[1-[3-(1,2-diphenylindol-3-yl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 10209625
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[5-(1,2-diphenylindol-3-yl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048713

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide (CID 22048939) is 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1.
What is the InChIKey of 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is TVSIKZGEYFQLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20(2)28(34)31-25-12-7-11-24(19-25)22-13-17-33(18-14-22)16-8-15-30-29(35)26-21(3)36-32-27(26)23-9-5-4-6-10-23/h4-7,9-12,19-20,22H,8,13-18H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide?
5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 22048939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).