N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C19H19ClN4O5 — CID 163760716

IUPACN-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2O)c1C(=O)NCCNc1ccc(N(O)O)cc1Cl
InChIInChI=1S/C19H19ClN4O5/c1-11-17(18(23-29-11)13-4-2-3-5-16(13)25)19(26)22-9-8-21-15-7-6-12(24(27)28)10-14(15)20/h2-7,10,21,25,27-28H,8-9H2,1H3,(H,22,26)
InChIKeyLXYFEYVIBRKRAV-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.44
Rot. Bonds7

About N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 163760716) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID163760716
Molecular FormulaC19H19ClN4O5
Molecular Weight418.84 g/mol
Exact Mass418.10
IUPAC NameN-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2O)c1C(=O)NCCNc1ccc(N(O)O)cc1Cl
InChIInChI=1S/C19H19ClN4O5/c1-11-17(18(23-29-11)13-4-2-3-5-16(13)25)19(26)22-9-8-21-15-7-6-12(24(27)28)10-14(15)20/h2-7,10,21,25,27-28H,8-9H2,1H3,(H,22,26)
InChIKeyLXYFEYVIBRKRAV-UHFFFAOYSA-N
XLogP3.44
TPSA131.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2-chlorophenyl)-5-methyl-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122307613
N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 163649500
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119628283
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 24818298
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1070606
3-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805657
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-(2-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 121111972

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 163760716) is N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2O)c1C(=O)NCCNc1ccc(N(O)O)cc1Cl.
What is the InChIKey of N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is LXYFEYVIBRKRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c1-11-17(18(23-29-11)13-4-2-3-5-16(13)25)19(26)22-9-8-21-15-7-6-12(24(27)28)10-14(15)20/h2-7,10,21,25,27-28H,8-9H2,1H3,(H,22,26).
What are the key properties of N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 3.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(dihydroxyamino)anilino]ethyl]-3-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 163760716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).