4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide

C23H21ClN3O2+ — CID 4748887

IUPAC4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4[nH+]cccc4o3)c2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-23(2,3)15-8-6-14(7-9-15)21(28)26-16-10-11-18(24)17(13-16)22-27-20-19(29-22)5-4-12-25-20/h4-13H,1-3H3,(H,26,28)/p+1
InChIKeyAPIUWPCLLDVLLV-UHFFFAOYSA-O
MW406.89 g/mol
LogP5.51
Rot. Bonds3

About 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide

4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide (PubChem CID 4748887) has the molecular formula C23H21ClN3O2+ and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide
PubChem CID4748887
Molecular FormulaC23H21ClN3O2+
Molecular Weight406.89 g/mol
Exact Mass406.13
IUPAC Name4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4[nH+]cccc4o3)c2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-23(2,3)15-8-6-14(7-9-15)21(28)26-16-10-11-18(24)17(13-16)22-27-20-19(29-22)5-4-12-25-20/h4-13H,1-3H3,(H,26,28)/p+1
InChIKeyAPIUWPCLLDVLLV-UHFFFAOYSA-O
XLogP5.51
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide with MolForge

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Related Compounds

4-tert-butyl-N-[2-(2-chloro-5-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 58985881
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
2-[2-(1,3-benzoxazol-2-yl)-5-[(4-tert-butylbenzoyl)amino]phenoxy]acetic acid
CID 28692249
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 71959468
N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2275762
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
CID 2276581
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide (CID 4748887) is 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4[nH+]cccc4o3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide?
The InChIKey is APIUWPCLLDVLLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClN3O2/c1-23(2,3)15-8-6-14(7-9-15)21(28)26-16-10-11-18(24)17(13-16)22-27-20-19(29-22)5-4-12-25-20/h4-13H,1-3H3,(H,26,28)/p+1.
What are the key properties of 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide?
4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide has a molecular weight of 406.89 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]benzamide is sourced from PubChem (CID 4748887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).