tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate

C31H42N6O4 — CID 162725298

About tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 162725298) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
• PubChem CID: 162725298
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
• SMILES: Cc1cc(-c2ccncc2N2CCCC(N(C)C(=O)OC(C)(C)C)C2)ccc1CNC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C31H42N6O4/c1-20-16-21(11-12-22(20)17-33-26(38)27-34-28(35-41-27)30(2,3)4)24-13-14-32-18-25(24)37-15-9-10-23(19-37)36(8)29(39)40-31(5,6)7/h11-14,16,18,23H,9-10,15,17,19H2,1-8H3,(H,33,38)
• InChIKey: SUTGKNPCPXMAAQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate (CID 162725298) is tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate is Cc1cc(-c2ccncc2N2CCCC(N(C)C(=O)OC(C)(C)C)C2)ccc1CNC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate?

The InChIKey is SUTGKNPCPXMAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-20-16-21(11-12-22(20)17-33-26(38)27-34-28(35-41-27)30(2,3)4)24-13-14-32-18-25(24)37-15-9-10-23(19-37)36(8)29(39)40-31(5,6)7/h11-14,16,18,23H,9-10,15,17,19H2,1-8H3,(H,33,38).

What are the key properties of tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 562.72 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 162725298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).