3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide

C22H14FN3O3S — CID 97446334

IUPAC3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C22H14FN3O3S/c23-15-6-3-13(4-7-15)22-25-18(12-28-22)20-17-10-14(5-8-19(17)29-26-20)21(27)24-11-16-2-1-9-30-16/h1-10,12H,11H2,(H,24,27)
InChIKeySDROYGGONAQPEW-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.28
Rot. Bonds5

About 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide

3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446334) has the molecular formula C22H14FN3O3S and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446334
Molecular FormulaC22H14FN3O3S
Molecular Weight419.44 g/mol
Exact Mass419.07
IUPAC Name3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C22H14FN3O3S/c23-15-6-3-13(4-7-15)22-25-18(12-28-22)20-17-10-14(5-8-19(17)29-26-20)21(27)24-11-16-2-1-9-30-16/h1-10,12H,11H2,(H,24,27)
InChIKeySDROYGGONAQPEW-UHFFFAOYSA-N
XLogP5.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97407378
N-(2-methoxyethyl)-N-methyl-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97446393
3-(2-ethyl-1,3-oxazol-4-yl)-N-(2-methoxyethyl)-N-methyl-1,2-benzoxazole-5-carboxamide
CID 97446405
3-(2-methyl-1,3-oxazol-4-yl)-N-(2-morpholin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97526234
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97526244
[3-[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97361849
N-cyclopropyl-3-(2-phenyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97407368
N-[2-(dimethylamino)-2-oxoethyl]-3-(2-phenyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 97526198
3-(2-cyclopropyl-1,3-oxazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,2-benzoxazole-5-carboxamide
CID 97526207
[3-(2-Methyl-1,3-oxazol-4-yl)-1,2-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 97526238
N-cyclopentyl-3-(2-methyl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
CID 134075411
6-(2-fluorophenyl)-3-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24655262

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide (CID 97446334) is 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2onc(-c3coc(-c4ccc(F)cc4)n3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is SDROYGGONAQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O3S/c23-15-6-3-13(4-7-15)22-25-18(12-28-22)20-17-10-14(5-8-19(17)29-26-20)21(27)24-11-16-2-1-9-30-16/h1-10,12H,11H2,(H,24,27).
What are the key properties of 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).