N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H19ClN4O3 — CID 5432420

IUPACN-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIInChI=1S/C21H19ClN4O3/c1-12(15-7-6-8-16(11-15)23-14(3)27)24-25-21(28)19-13(2)29-26-20(19)17-9-4-5-10-18(17)22/h4-11H,1-3H3,(H,23,27)(H,25,28)/b24-12+
InChIKeyNLVYXUSXGODAPD-WYMPLXKRSA-N
MW410.86 g/mol
LogP4.42
Rot. Bonds5

About N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 5432420) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID5432420
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIInChI=1S/C21H19ClN4O3/c1-12(15-7-6-8-16(11-15)23-14(3)27)24-25-21(28)19-13(2)29-26-20(19)17-9-4-5-10-18(17)22/h4-11H,1-3H3,(H,23,27)(H,25,28)/b24-12+
InChIKeyNLVYXUSXGODAPD-WYMPLXKRSA-N
XLogP4.42
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
CID 19172143
3-(2-chlorophenyl)-N-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3443084
N-[3-[(Z)-N-(carbamoylamino)-C-methylcarbonimidoyl]phenyl]acetamide
CID 6020603
3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78862760
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
N-(3-carbamoyl-4-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 166186406
3-(2-chlorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 78864773
3-(2-chlorophenyl)-5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-4-carboxamide
CID 17488472
3-(2-chlorophenyl)-N-[4-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methylphenyl]-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4521302
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 5432420) is N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1.
What is the InChIKey of N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is NLVYXUSXGODAPD-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-12(15-7-6-8-16(11-15)23-14(3)27)24-25-21(28)19-13(2)29-26-20(19)17-9-4-5-10-18(17)22/h4-11H,1-3H3,(H,23,27)(H,25,28)/b24-12+.
What are the key properties of N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 5432420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).