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

C29H44N4O2 — CID 71656053

IUPAC1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c(C)c1
InChIInChI=1S/C29H44N4O2/c1-20-7-8-26(23(4)16-20)29-31-27(24(5)35-29)19-32-13-9-25(10-14-32)28(34)30-11-6-12-33-17-21(2)15-22(3)18-33/h7-8,16,21-22,25H,6,9-15,17-19H2,1-5H3,(H,30,34)/t21-,22+
InChIKeyDQOMBZGDQNRBQJ-SZPZYZBQSA-N
MW480.70 g/mol
LogP4.96
Rot. Bonds8

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

1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 71656053) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID71656053
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c(C)c1
InChIInChI=1S/C29H44N4O2/c1-20-7-8-26(23(4)16-20)29-31-27(24(5)35-29)19-32-13-9-25(10-14-32)28(34)30-11-6-12-33-17-21(2)15-22(3)18-33/h7-8,16,21-22,25H,6,9-15,17-19H2,1-5H3,(H,30,34)/t21-,22+
InChIKeyDQOMBZGDQNRBQJ-SZPZYZBQSA-N
XLogP4.96
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.96
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-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 71656053) is 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is Cc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)c(C)o2)c(C)c1.
What is the InChIKey of 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is DQOMBZGDQNRBQJ-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-20-7-8-26(23(4)16-20)29-31-27(24(5)35-29)19-32-13-9-25(10-14-32)28(34)30-11-6-12-33-17-21(2)15-22(3)18-33/h7-8,16,21-22,25H,6,9-15,17-19H2,1-5H3,(H,30,34)/t21-,22+.
What are the key properties of 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 480.70 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 71656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).