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

C28H42N4O2 — CID 70789637

IUPACN-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCc1cccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c1
InChIInChI=1S/C28H42N4O2/c1-20-7-5-8-25(16-20)28-30-26(23(4)34-28)19-31-13-9-24(10-14-31)27(33)29-11-6-12-32-17-21(2)15-22(3)18-32/h5,7-8,16,21-22,24H,6,9-15,17-19H2,1-4H3,(H,29,33)/t21-,22+
InChIKeyITXSUUKLEMBCQO-SZPZYZBQSA-N
MW466.67 g/mol
LogP4.65
Rot. Bonds8

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

N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 70789637) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID70789637
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC NameN-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCc1cccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c1
InChIInChI=1S/C28H42N4O2/c1-20-7-5-8-25(16-20)28-30-26(23(4)34-28)19-31-13-9-24(10-14-31)27(33)29-11-6-12-32-17-21(2)15-22(3)18-32/h5,7-8,16,21-22,24H,6,9-15,17-19H2,1-4H3,(H,29,33)/t21-,22+
InChIKeyITXSUUKLEMBCQO-SZPZYZBQSA-N
XLogP4.65
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.65
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 N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 70789637) is N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is Cc1cccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c1.
What is the InChIKey of N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is ITXSUUKLEMBCQO-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-20-7-5-8-25(16-20)28-30-26(23(4)34-28)19-31-13-9-24(10-14-31)27(33)29-11-6-12-32-17-21(2)15-22(3)18-32/h5,7-8,16,21-22,24H,6,9-15,17-19H2,1-4H3,(H,29,33)/t21-,22+.
What are the key properties of N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 466.67 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 70789637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).