1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

C27H42N4O2 — CID 138615444

IUPAC1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESC=C/C(C)=C\C=C(/C)c1nc(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)c(C)o1
InChIInChI=1S/C27H42N4O2/c1-5-21(2)10-11-22(3)27-29-25(23(4)33-27)20-31-18-12-24(13-19-31)26(32)28-14-9-17-30-15-7-6-8-16-30/h5,10-11,24H,1,6-9,12-20H2,2-4H3,(H,28,32)/b21-10-,22-11+
InChIKeyQAJOKNHTGCGZGK-PANSPLHPSA-N
MW454.66 g/mol
LogP4.72
Rot. Bonds10

About 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 138615444) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID138615444
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC Name1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESC=C/C(C)=C\C=C(/C)c1nc(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)c(C)o1
InChIInChI=1S/C27H42N4O2/c1-5-21(2)10-11-22(3)27-29-25(23(4)33-27)20-31-18-12-24(13-19-31)26(32)28-14-9-17-30-15-7-6-8-16-30/h5,10-11,24H,1,6-9,12-20H2,2-4H3,(H,28,32)/b21-10-,22-11+
InChIKeyQAJOKNHTGCGZGK-PANSPLHPSA-N
XLogP4.72
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (CID 138615444) is 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is C=C/C(C)=C\C=C(/C)c1nc(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)c(C)o1.
What is the InChIKey of 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is QAJOKNHTGCGZGK-PANSPLHPSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-5-21(2)10-11-22(3)27-29-25(23(4)33-27)20-31-18-12-24(13-19-31)26(32)28-14-9-17-30-15-7-6-8-16-30/h5,10-11,24H,1,6-9,12-20H2,2-4H3,(H,28,32)/b21-10-,22-11+.
What are the key properties of 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 454.66 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 138615444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).