N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

C26H33N3O2 — CID 93157192

IUPACN-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN(Cc2ccc(C)cc2C)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H33N3O2/c1-6-20(4)27-26(30)24-17-31-25(28-24)16-29(21(5)22-10-8-7-9-11-22)15-23-13-12-18(2)14-19(23)3/h7-14,17,20-21H,6,15-16H2,1-5H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyFXEBLZNPWHSCLP-SFTDATJTSA-N
MW419.57 g/mol
LogP5.58
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93157192) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93157192
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN(Cc2ccc(C)cc2C)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C26H33N3O2/c1-6-20(4)27-26(30)24-17-31-25(28-24)16-29(21(5)22-10-8-7-9-11-22)15-23-13-12-18(2)14-19(23)3/h7-14,17,20-21H,6,15-16H2,1-5H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyFXEBLZNPWHSCLP-SFTDATJTSA-N
XLogP5.58
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98754384
N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157044
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 46001122
N-[(2S)-butan-2-yl]-2-[[(2,5-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155463
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627870
N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157138
N-ethyl-2-[[(2-methylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157163
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
CID 93157238
2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 93155518
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 46001116
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 93157192) is N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1coc(CN(Cc2ccc(C)cc2C)[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FXEBLZNPWHSCLP-SFTDATJTSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-6-20(4)27-26(30)24-17-31-25(28-24)16-29(21(5)22-10-8-7-9-11-22)15-23-13-12-18(2)14-19(23)3/h7-14,17,20-21H,6,15-16H2,1-5H3,(H,27,30)/t20-,21-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).