N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide

C31H26N4O3 — CID 163391802

IUPACN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/t22-,29?/m0/s1
InChIKeyCIRLSXXITHQIMD-RBQQCVMASA-N
MW502.57 g/mol
LogP6.00
Rot. Bonds8

About N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 163391802) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide
PubChem CID163391802
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/t22-,29?/m0/s1
InChIKeyCIRLSXXITHQIMD-RBQQCVMASA-N
XLogP6.00
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-((4-(4-methylpiperazin-1-yl)phenyl)methyl)-1,2-oxazole-5-carboxamide
CID 2738575
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640042
N-benzyl-3-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methylamino]benzamide
CID 137656838
N-(4-cyclohexylphenyl)-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-1,2-oxazole-5-carboxamide
CID 167098737
ALP-POS-95f71980-4
CID 156906387
ALP-POS-95f71980-21
CID 156906396
5-Isoxazoyl-Cha-Ile-4-aminophenyl-(4-[aminomethyl]piperidin-1-yl)ethan-2-one
CID 49788380
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,3-oxazole-5-carboxamide
CID 167098745
N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-1,2-oxazole-5-carboxamide
CID 89946572
N-(2-(4-(isoxazol-5-ylmethyl)piperazin-1-yl)-5-(trifluoro-methyl)phenyl)picolinamide
CID 129032624
US11306078, Example 1.154a
CID 138676437
US11306078, Example 1.125a
CID 141678025

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide (CID 163391802) is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide is C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccno1)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is CIRLSXXITHQIMD-RBQQCVMASA-N. The full InChI is InChI=1S/C31H26N4O3/c1-22(23-9-4-2-5-10-23)34-30(36)29(26-13-8-19-32-21-26)35(31(37)28-18-20-33-38-28)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-22,29H,1H3,(H,34,36)/t22-,29?/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide?
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 6.00, 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-phenylphenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 163391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).