N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide

C31H32N4O3 — CID 163391787

IUPACN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C31H32N4O3/c1-23(24-10-4-2-5-11-24)33-30(36)29(25-12-8-18-32-22-25)35(31(37)28-13-9-21-38-28)27-16-14-26(15-17-27)34-19-6-3-7-20-34/h2,4-5,8-18,21-23,29H,3,6-7,19-20H2,1H3,(H,33,36)/t23-,29?/m0/s1
InChIKeyUEDFBTZVUPSJIJ-QASNXKAYSA-N
MW508.62 g/mol
LogP5.93
Rot. Bonds8

About N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide (PubChem CID 163391787) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
PubChem CID163391787
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C31H32N4O3/c1-23(24-10-4-2-5-11-24)33-30(36)29(25-12-8-18-32-22-25)35(31(37)28-13-9-21-38-28)27-16-14-26(15-17-27)34-19-6-3-7-20-34/h2,4-5,8-18,21-23,29H,3,6-7,19-20H2,1H3,(H,33,36)/t23-,29?/m0/s1
InChIKeyUEDFBTZVUPSJIJ-QASNXKAYSA-N
XLogP5.93
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide?
The IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide (CID 163391787) is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide is C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide?
The InChIKey is UEDFBTZVUPSJIJ-QASNXKAYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-23(24-10-4-2-5-11-24)33-30(36)29(25-12-8-18-32-22-25)35(31(37)28-13-9-21-38-28)27-16-14-26(15-17-27)34-19-6-3-7-20-34/h2,4-5,8-18,21-23,29H,3,6-7,19-20H2,1H3,(H,33,36)/t23-,29?/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide?
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 163391787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).