5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide

C24H30Cl2N4O4 — CID 93143428

IUPAC5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCCN1CCN(C(=O)CCN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1
InChIInChI=1S/C24H30Cl2N4O4/c1-2-28-9-11-29(12-10-28)23(31)7-8-30(16-18-4-3-13-33-18)24(32)21-15-22(34-27-21)19-6-5-17(25)14-20(19)26/h5-6,14-15,18H,2-4,7-13,16H2,1H3/t18-/m0/s1
InChIKeyNTNVBTOFMVUKTL-SFHVURJKSA-N
MW509.43 g/mol
LogP3.82
Rot. Bonds8

About 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide

5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 93143428) has the molecular formula C24H30Cl2N4O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID93143428
Molecular FormulaC24H30Cl2N4O4
Molecular Weight509.43 g/mol
Exact Mass508.16
IUPAC Name5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCCN1CCN(C(=O)CCN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1
InChIInChI=1S/C24H30Cl2N4O4/c1-2-28-9-11-29(12-10-28)23(31)7-8-30(16-18-4-3-13-33-18)24(32)21-15-22(34-27-21)19-6-5-17(25)14-20(19)26/h5-6,14-15,18H,2-4,7-13,16H2,1H3/t18-/m0/s1
InChIKeyNTNVBTOFMVUKTL-SFHVURJKSA-N
XLogP3.82
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate
CID 98291897
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-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143401
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-(3-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140770
5-(2,4-dichlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 93143418
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-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 93143825
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
3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92501839
5-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280222

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide is CCN1CCN(C(=O)CCN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)CC1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NTNVBTOFMVUKTL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30Cl2N4O4/c1-2-28-9-11-29(12-10-28)23(31)7-8-30(16-18-4-3-13-33-18)24(32)21-15-22(34-27-21)19-6-5-17(25)14-20(19)26/h5-6,14-15,18H,2-4,7-13,16H2,1H3/t18-/m0/s1.
What are the key properties of 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 509.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 93143428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).