5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide

C19H16F2N6O2 — CID 11463664

IUPAC5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ncc(-c2cnoc2-c2cccc(F)c2F)[nH]1
InChIInChI=1S/C19H16F2N6O2/c20-14-4-1-3-12(16(14)21)17-13(9-25-29-17)15-10-24-18(26-15)19(28)23-5-2-7-27-8-6-22-11-27/h1,3-4,6,8-11H,2,5,7H2,(H,23,28)(H,24,26)
InChIKeyGEFQXBLPSZFVMY-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.03
Rot. Bonds7

About 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide

5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide (PubChem CID 11463664) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide
PubChem CID11463664
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ncc(-c2cnoc2-c2cccc(F)c2F)[nH]1
InChIInChI=1S/C19H16F2N6O2/c20-14-4-1-3-12(16(14)21)17-13(9-25-29-17)15-10-24-18(26-15)19(28)23-5-2-7-27-8-6-22-11-27/h1,3-4,6,8-11H,2,5,7H2,(H,23,28)(H,24,26)
InChIKeyGEFQXBLPSZFVMY-UHFFFAOYSA-N
XLogP3.03
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide?
The IUPAC name of 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide (CID 11463664) is 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide is O=C(NCCCn1ccnc1)c1ncc(-c2cnoc2-c2cccc(F)c2F)[nH]1.
What is the InChIKey of 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide?
The InChIKey is GEFQXBLPSZFVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c20-14-4-1-3-12(16(14)21)17-13(9-25-29-17)15-10-24-18(26-15)19(28)23-5-2-7-27-8-6-22-11-27/h1,3-4,6,8-11H,2,5,7H2,(H,23,28)(H,24,26).
What are the key properties of 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide?
5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11463664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).