2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid

C22H19N5O7 — CID 67365257

IUPAC2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2oc(-c3nn(Cc4ccc(C(C)=O)o4)nc3C(N)=O)nc2C(=O)O)ccc1C
InChIInChI=1S/C22H19N5O7/c1-10-4-5-12(8-15(10)32-3)19-18(22(30)31)24-21(34-19)17-16(20(23)29)25-27(26-17)9-13-6-7-14(33-13)11(2)28/h4-8H,9H2,1-3H3,(H2,23,29)(H,30,31)
InChIKeyNBOGIXXOSXRYEC-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.56
Rot. Bonds8

About 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid

2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 67365257) has the molecular formula C22H19N5O7 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID67365257
Molecular FormulaC22H19N5O7
Molecular Weight465.42 g/mol
Exact Mass465.13
IUPAC Name2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2oc(-c3nn(Cc4ccc(C(C)=O)o4)nc3C(N)=O)nc2C(=O)O)ccc1C
InChIInChI=1S/C22H19N5O7/c1-10-4-5-12(8-15(10)32-3)19-18(22(30)31)24-21(34-19)17-16(20(23)29)25-27(26-17)9-13-6-7-14(33-13)11(2)28/h4-8H,9H2,1-3H3,(H2,23,29)(H,30,31)
InChIKeyNBOGIXXOSXRYEC-UHFFFAOYSA-N
XLogP2.56
TPSA176.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid (CID 67365257) is 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid is COc1cc(-c2oc(-c3nn(Cc4ccc(C(C)=O)o4)nc3C(N)=O)nc2C(=O)O)ccc1C.
What is the InChIKey of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is NBOGIXXOSXRYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O7/c1-10-4-5-12(8-15(10)32-3)19-18(22(30)31)24-21(34-19)17-16(20(23)29)25-27(26-17)9-13-6-7-14(33-13)11(2)28/h4-8H,9H2,1-3H3,(H2,23,29)(H,30,31).
What are the key properties of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid?
2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 465.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-methoxy-4-methylphenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67365257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).