N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide

C20H16N4O3 — CID 155135058

IUPACN-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILES[H]/N=C(\c1ccoc1)c1cc(NC(=O)c2ccc3nc(C)oc3c2)ccc1N
InChIInChI=1S/C20H16N4O3/c1-11-23-17-5-2-12(8-18(17)27-11)20(25)24-14-3-4-16(21)15(9-14)19(22)13-6-7-26-10-13/h2-10,22H,21H2,1H3,(H,24,25)/b22-19+
InChIKeyGYMWNGALVHWVSS-ZBJSNUHESA-N
MW360.37 g/mol
LogP3.98
Rot. Bonds4

About N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide

N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide (PubChem CID 155135058) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
PubChem CID155135058
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC NameN-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILES[H]/N=C(\c1ccoc1)c1cc(NC(=O)c2ccc3nc(C)oc3c2)ccc1N
InChIInChI=1S/C20H16N4O3/c1-11-23-17-5-2-12(8-18(17)27-11)20(25)24-14-3-4-16(21)15(9-14)19(22)13-6-7-26-10-13/h2-10,22H,21H2,1H3,(H,24,25)/b22-19+
InChIKeyGYMWNGALVHWVSS-ZBJSNUHESA-N
XLogP3.98
TPSA118.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide (CID 155135058) is N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide is [H]/N=C(\c1ccoc1)c1cc(NC(=O)c2ccc3nc(C)oc3c2)ccc1N.
What is the InChIKey of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is GYMWNGALVHWVSS-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H16N4O3/c1-11-23-17-5-2-12(8-18(17)27-11)20(25)24-14-3-4-16(21)15(9-14)19(22)13-6-7-26-10-13/h2-10,22H,21H2,1H3,(H,24,25)/b22-19+.
What are the key properties of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide?
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 155135058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).