5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C29H34N6O4 — CID 156538621

About 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 156538621) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 156538621
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H]1C(=O)Nc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1
• InChI: InChI=1S/C29H34N6O4/c1-6-24(36)35-14-8-7-9-23(35)26(37)32-22-17-30-13-12-21(22)19-10-11-20(18(2)15-19)16-31-27(38)25-33-28(39-34-25)29(3,4)5/h6,10-13,15,17,23H,1,7-9,14,16H2,2-5H3,(H,31,38)(H,32,37)/t23-/m1/s1
• InChIKey: KBNOZTZTDUNINS-HSZRJFAPSA-N
• XLogP: 4.17
• TPSA: 130.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 156538621) is 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N1CCCC[C@@H]1C(=O)Nc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C)c1.

What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is KBNOZTZTDUNINS-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-6-24(36)35-14-8-7-9-23(35)26(37)32-22-17-30-13-12-21(22)19-10-11-20(18(2)15-19)16-31-27(38)25-33-28(39-34-25)29(3,4)5/h6,10-13,15,17,23H,1,7-9,14,16H2,2-5H3,(H,31,38)(H,32,37)/t23-/m1/s1.

What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-methyl-4-[3-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 156538621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).