3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide

C25H22N2O2 — CID 46350548

IUPAC3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide
SMILESCc1ccc(-c2onc3ccc(C(=O)Nc4cccc5c4CCCC5)cc23)cc1
InChIInChI=1S/C25H22N2O2/c1-16-9-11-18(12-10-16)24-21-15-19(13-14-23(21)27-29-24)25(28)26-22-8-4-6-17-5-2-3-7-20(17)22/h4,6,8-15H,2-3,5,7H2,1H3,(H,26,28)
InChIKeyBWNDBFZJMUYCBT-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.93
Rot. Bonds3

About 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide

3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide (PubChem CID 46350548) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide
PubChem CID46350548
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide
SMILESCc1ccc(-c2onc3ccc(C(=O)Nc4cccc5c4CCCC5)cc23)cc1
InChIInChI=1S/C25H22N2O2/c1-16-9-11-18(12-10-16)24-21-15-19(13-14-23(21)27-29-24)25(28)26-22-8-4-6-17-5-2-3-7-20(17)22/h4,6,8-15H,2-3,5,7H2,1H3,(H,26,28)
InChIKeyBWNDBFZJMUYCBT-UHFFFAOYSA-N
XLogP5.93
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
CID 60555246
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
N-[4-(dimethylamino)-2-methylphenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 71895533
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554
N-(4-methyl-2-pyridinyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24538064
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
3-phenyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,1-benzoxazole-5-carboxamide
CID 35277011
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26516166

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide (CID 46350548) is 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide is Cc1ccc(-c2onc3ccc(C(=O)Nc4cccc5c4CCCC5)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide?
The InChIKey is BWNDBFZJMUYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-9-11-18(12-10-16)24-21-15-19(13-14-23(21)27-29-24)25(28)26-22-8-4-6-17-5-2-3-7-20(17)22/h4,6,8-15H,2-3,5,7H2,1H3,(H,26,28).
What are the key properties of 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide?
3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 46350548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).