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

C24H27Cl2N3O2 — CID 93157044

IUPACN-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN(Cc2ccc(Cl)cc2Cl)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H27Cl2N3O2/c1-4-16(2)27-24(30)22-15-31-23(28-22)14-29(17(3)18-8-6-5-7-9-18)13-19-10-11-20(25)12-21(19)26/h5-12,15-17H,4,13-14H2,1-3H3,(H,27,30)/t16-,17-/m0/s1
InChIKeyJZPOFCPDRTXOTB-IRXDYDNUSA-N
MW460.41 g/mol
LogP6.27
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93157044) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93157044
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC NameN-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN(Cc2ccc(Cl)cc2Cl)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C24H27Cl2N3O2/c1-4-16(2)27-24(30)22-15-31-23(28-22)14-29(17(3)18-8-6-5-7-9-18)13-19-10-11-20(25)12-21(19)26/h5-12,15-17H,4,13-14H2,1-3H3,(H,27,30)/t16-,17-/m0/s1
InChIKeyJZPOFCPDRTXOTB-IRXDYDNUSA-N
XLogP6.27
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001264
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157192
2-[[(2,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158045
2-[[(2,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157040
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
[2-[[(2,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833706
2-[[(2,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93157032
N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157138
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627870
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
2-[[1-phenylethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 46002301
N-[(2S)-butan-2-yl]-2-[[[(2S)-butan-2-yl]-[(2R)-2-chloro-2-phenylacetyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7217557

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 93157044) is N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)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-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1coc(CN(Cc2ccc(Cl)cc2Cl)[C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JZPOFCPDRTXOTB-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-4-16(2)27-24(30)22-15-31-23(28-22)14-29(17(3)18-8-6-5-7-9-18)13-19-10-11-20(25)12-21(19)26/h5-12,15-17H,4,13-14H2,1-3H3,(H,27,30)/t16-,17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 6.27, 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-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).