N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

C20H18BrN3O3 — CID 55951068

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1C(=O)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O3/c1-13-18(24-20(27-13)14-5-3-2-4-6-14)19(26)22-12-11-17(25)23-16-9-7-15(21)8-10-16/h2-10H,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyQBFNDYDCQPGEKI-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.17
Rot. Bonds6

About N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide

N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 55951068) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID55951068
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1C(=O)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O3/c1-13-18(24-20(27-13)14-5-3-2-4-6-14)19(26)22-12-11-17(25)23-16-9-7-15(21)8-10-16/h2-10H,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyQBFNDYDCQPGEKI-UHFFFAOYSA-N
XLogP4.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[3-(4-bromoanilino)-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
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5-methyl-N-[2-(N-methylanilino)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
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5-methyl-2-phenyl-N-(4-piperidin-1-ylphenyl)-1,3-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide (CID 55951068) is N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is Cc1oc(-c2ccccc2)nc1C(=O)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is QBFNDYDCQPGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-13-18(24-20(27-13)14-5-3-2-4-6-14)19(26)22-12-11-17(25)23-16-9-7-15(21)8-10-16/h2-10H,11-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 55951068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).