ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate

C26H31Cl2N3O6 — CID 98291897

IUPACethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1
InChIInChI=1S/C26H31Cl2N3O6/c1-2-35-26(34)17-7-10-30(11-8-17)24(32)9-12-31(16-19-4-3-13-36-19)25(33)22-15-23(37-29-22)20-6-5-18(27)14-21(20)28/h5-6,14-15,17,19H,2-4,7-13,16H2,1H3/t19-/m0/s1
InChIKeyBRYFSDNWFKPWDA-IBGZPJMESA-N
MW552.46 g/mol
LogP4.46
Rot. Bonds9

About ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 98291897) has the molecular formula C26H31Cl2N3O6 and a molecular weight of 552.46 g/mol. Its IUPAC name is ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID98291897
Molecular FormulaC26H31Cl2N3O6
Molecular Weight552.46 g/mol
Exact Mass551.16
IUPAC Nameethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1
InChIInChI=1S/C26H31Cl2N3O6/c1-2-35-26(34)17-7-10-30(11-8-17)24(32)9-12-31(16-19-4-3-13-36-19)25(33)22-15-23(37-29-22)20-6-5-18(27)14-21(20)28/h5-6,14-15,17,19H,2-4,7-13,16H2,1H3/t19-/m0/s1
InChIKeyBRYFSDNWFKPWDA-IBGZPJMESA-N
XLogP4.46
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate
CID 98291895
5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143428
5-(2-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143401
5-(3-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140770
5-(2,5-dimethylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143878
5-(2,4-dichlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 93143416
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 93143825
5-(2,4-dichlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 93143418
ethyl 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 29432198
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92746827
5-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93140760
5-(2-chlorophenyl)-N-(2-methylpropyl)-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 42822924

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate (CID 98291897) is ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1.
What is the InChIKey of ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is BRYFSDNWFKPWDA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31Cl2N3O6/c1-2-35-26(34)17-7-10-30(11-8-17)24(32)9-12-31(16-19-4-3-13-36-19)25(33)22-15-23(37-29-22)20-6-5-18(27)14-21(20)28/h5-6,14-15,17,19H,2-4,7-13,16H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 552.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 98291897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).