N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide

C22H16N4O3S — CID 97361869

IUPACN-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCCc1ccncc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C22H16N4O3S/c27-21(24-10-7-14-5-8-23-9-6-14)15-3-4-18-16(12-15)20(26-29-18)17-13-28-22(25-17)19-2-1-11-30-19/h1-6,8-9,11-13H,7,10H2,(H,24,27)
InChIKeyQDFRECWRWDQFEK-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.58
Rot. Bonds6

About N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide

N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97361869) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
PubChem CID97361869
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide
SMILESO=C(NCCc1ccncc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1
InChIInChI=1S/C22H16N4O3S/c27-21(24-10-7-14-5-8-23-9-6-14)15-3-4-18-16(12-15)20(26-29-18)17-13-28-22(25-17)19-2-1-11-30-19/h1-6,8-9,11-13H,7,10H2,(H,24,27)
InChIKeyQDFRECWRWDQFEK-UHFFFAOYSA-N
XLogP4.58
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
1-[3-[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazol-5-yl]-2-pyridin-2-ylethanone
CID 134689580
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
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
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-methoxypropyl)-1,2-benzoxazole-5-carboxamide
CID 97361846
N-(3-ethoxypropyl)-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361847
N-[3-(dimethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361851
3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide
CID 97361852
N-[3-(diethylamino)propyl]-3-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,2-benzoxazole-5-carboxamide
CID 97361853

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide (CID 97361869) is N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is O=C(NCCc1ccncc1)c1ccc2onc(-c3coc(-c4cccs4)n3)c2c1.
What is the InChIKey of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is QDFRECWRWDQFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(24-10-7-14-5-8-23-9-6-14)15-3-4-18-16(12-15)20(26-29-18)17-13-28-22(25-17)19-2-1-11-30-19/h1-6,8-9,11-13H,7,10H2,(H,24,27).
What are the key properties of N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide?
N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-4-ylethyl)-3-(2-thiophen-2-yl-1,3-oxazol-4-yl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).