5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C36H44N4O4 — CID 158514765

IUPAC5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1C.Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1C
InChIInChI=1S/C20H26N2O2.C16H18N2O2/c1-12-6-8-15(10-13(12)2)21-19(23)18-16-11-14(20(3,4)5)7-9-17(16)24-22-18;1-10-7-8-12(9-11(10)2)17-16(19)15-13-5-3-4-6-14(13)20-18-15/h6,8,10,14H,7,9,11H2,1-5H3,(H,21,23);7-9H,3-6H2,1-2H3,(H,17,19)
InChIKeyHLMKSJSDPIWPCM-UHFFFAOYSA-N
MW596.77 g/mol
LogP8.12
Rot. Bonds4

About 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 158514765) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID158514765
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1C.Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1C
InChIInChI=1S/C20H26N2O2.C16H18N2O2/c1-12-6-8-15(10-13(12)2)21-19(23)18-16-11-14(20(3,4)5)7-9-17(16)24-22-18;1-10-7-8-12(9-11(10)2)17-16(19)15-13-5-3-4-6-14(13)20-18-15/h6,8,10,14H,7,9,11H2,1-5H3,(H,21,23);7-9H,3-6H2,1-2H3,(H,17,19)
InChIKeyHLMKSJSDPIWPCM-UHFFFAOYSA-N
XLogP8.12
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
5-tert-butyl-N-(3-methylbenzimidazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 46977170
5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 46970633
(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098588
2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
CID 120528927
5-tert-butyl-N-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023259
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626533
5-tert-butyl-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 15988854
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoate
CID 45493533
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
5-tert-butyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19341378

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 158514765) is 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1ccc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1C.Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1C.
What is the InChIKey of 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is HLMKSJSDPIWPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C16H18N2O2/c1-12-6-8-15(10-13(12)2)21-19(23)18-16-11-14(20(3,4)5)7-9-17(16)24-22-18;1-10-7-8-12(9-11(10)2)17-16(19)15-13-5-3-4-6-14(13)20-18-15/h6,8,10,14H,7,9,11H2,1-5H3,(H,21,23);7-9H,3-6H2,1-2H3,(H,17,19).
What are the key properties of 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 8.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 158514765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).