3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H15FN4O5 — CID 17083937

IUPAC3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H15FN4O5/c22-14-7-5-12(6-8-14)17-25-20(31-26-17)19(28)24-10-9-23-18(27)15-11-13-3-1-2-4-16(13)30-21(15)29/h1-8,11H,9-10H2,(H,23,27)(H,24,28)
InChIKeyWJCNHFZZJGZXTN-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.14
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083937) has the molecular formula C21H15FN4O5 and a molecular weight of 422.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083937
Molecular FormulaC21H15FN4O5
Molecular Weight422.37 g/mol
Exact Mass422.10
IUPAC Name3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H15FN4O5/c22-14-7-5-12(6-8-14)17-25-20(31-26-17)19(28)24-10-9-23-18(27)15-11-13-3-1-2-4-16(13)30-21(15)29/h1-8,11H,9-10H2,(H,23,27)(H,24,28)
InChIKeyWJCNHFZZJGZXTN-UHFFFAOYSA-N
XLogP2.14
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765201
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083936
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083888
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 90516061
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083919
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084206
N-[2-(2-fluorophenoxy)ethyl]-2-oxochromene-3-carboxamide
CID 18113602

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083937) is 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WJCNHFZZJGZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O5/c22-14-7-5-12(6-8-14)17-25-20(31-26-17)19(28)24-10-9-23-18(27)15-11-13-3-1-2-4-16(13)30-21(15)29/h1-8,11H,9-10H2,(H,23,27)(H,24,28).
What are the key properties of 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 422.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).