N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide

C22H17ClN2O2 — CID 1116351

IUPACN-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1C
InChIInChI=1S/C22H17ClN2O2/c1-13-6-7-15(10-14(13)2)21(26)24-18-5-3-4-16(11-18)22-25-19-12-17(23)8-9-20(19)27-22/h3-12H,1-2H3,(H,24,26)
InChIKeyJYUIKTIIFSXWQK-UHFFFAOYSA-N
MW376.84 g/mol
LogP6.02
Rot. Bonds3

About N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide

N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide (PubChem CID 1116351) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
PubChem CID1116351
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1C
InChIInChI=1S/C22H17ClN2O2/c1-13-6-7-15(10-14(13)2)21(26)24-18-5-3-4-16(11-18)22-25-19-12-17(23)8-9-20(19)27-22/h3-12H,1-2H3,(H,24,26)
InChIKeyJYUIKTIIFSXWQK-UHFFFAOYSA-N
XLogP6.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
CID 40615869
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17162616
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17296967
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
6-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 87680363
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
4-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide (CID 1116351) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1C.
What is the InChIKey of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide?
The InChIKey is JYUIKTIIFSXWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-13-6-7-15(10-14(13)2)21(26)24-18-5-3-4-16(11-18)22-25-19-12-17(23)8-9-20(19)27-22/h3-12H,1-2H3,(H,24,26).
What are the key properties of N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide?
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide has a molecular weight of 376.84 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 1116351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).