N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide

C28H36N6O3 — CID 54761162

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide (PubChem CID 54761162) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide
• PubChem CID: 54761162
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide
• SMILES: CCN1CCC(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
• InChI: InChI=1S/C28H36N6O3/c1-5-34-14-12-19(13-15-34)16-20-6-11-23(29-18-20)26(35)30-21-7-9-22(10-8-21)31-27(36)32-25-17-24(37-33-25)28(2,3)4/h6-11,17-19H,5,12-16H2,1-4H3,(H,30,35)(H2,31,32,33,36)
• InChIKey: NCPGPVUTWKUPPM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 112.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide (CID 54761162) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide is CCN1CCC(Cc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1.

What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide?

The InChIKey is NCPGPVUTWKUPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-5-34-14-12-19(13-15-34)16-20-6-11-23(29-18-20)26(35)30-21-7-9-22(10-8-21)31-27(36)32-25-17-24(37-33-25)28(2,3)4/h6-11,17-19H,5,12-16H2,1-4H3,(H,30,35)(H2,31,32,33,36).

What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide?

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 54761162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).