5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C29H36N6O3 — CID 162724967

IUPAC5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=CC(=O)N(C)C1CCCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)C1
InChIInChI=1S/C29H36N6O3/c1-7-25(36)34(6)22-9-8-14-35(18-22)24-17-30-13-12-23(24)20-10-11-21(19(2)15-20)16-31-27(37)26-32-28(38-33-26)29(3,4)5/h7,10-13,15,17,22H,1,8-9,14,16,18H2,2-6H3,(H,31,37)
InChIKeyFQICSHSXBPCTDL-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.28
Rot. Bonds7

About 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 162724967) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID162724967
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=CC(=O)N(C)C1CCCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)C1
InChIInChI=1S/C29H36N6O3/c1-7-25(36)34(6)22-9-8-14-35(18-22)24-17-30-13-12-23(24)20-10-11-21(19(2)15-20)16-31-27(37)26-32-28(38-33-26)29(3,4)5/h7,10-13,15,17,22H,1,8-9,14,16,18H2,2-6H3,(H,31,37)
InChIKeyFQICSHSXBPCTDL-UHFFFAOYSA-N
XLogP4.28
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 162724967) is 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N(C)C1CCCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)C1.
What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is FQICSHSXBPCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-7-25(36)34(6)22-9-8-14-35(18-22)24-17-30-13-12-23(24)20-10-11-21(19(2)15-20)16-31-27(37)26-32-28(38-33-26)29(3,4)5/h7,10-13,15,17,22H,1,8-9,14,16,18H2,2-6H3,(H,31,37).
What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 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-[3-[methyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 162724967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).