N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H18BrClN4O3 — CID 58962943

IUPACN-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C20H18BrClN4O3/c1-11-17(18(26-29-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)
InChIKeyIMQDACDHGPXXFU-UHFFFAOYSA-N
MW477.75 g/mol
LogP4.32
Rot. Bonds5

About N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 58962943) has the molecular formula C20H18BrClN4O3 and a molecular weight of 477.75 g/mol. Its IUPAC name is N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID58962943
Molecular FormulaC20H18BrClN4O3
Molecular Weight477.75 g/mol
Exact Mass476.03
IUPAC NameN-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C20H18BrClN4O3/c1-11-17(18(26-29-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)
InChIKeyIMQDACDHGPXXFU-UHFFFAOYSA-N
XLogP4.32
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 58962943) is N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(Br)c2)cc1.
What is the InChIKey of N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IMQDACDHGPXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O3/c1-11-17(18(26-29-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27).
What are the key properties of N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 477.75 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3-bromo-5-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58962943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).