3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide

C29H32N4O5 — CID 69036743

IUPAC3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2cc(C(=O)NCC3CCCO3)on2)c1
InChIInChI=1S/C29H32N4O5/c1-17-8-9-20(32-27(34)23-12-19(29(2,3)4)11-18(15-30)26(23)36-5)13-22(17)24-14-25(38-33-24)28(35)31-16-21-7-6-10-37-21/h8-9,11-14,21H,6-7,10,16H2,1-5H3,(H,31,35)(H,32,34)
InChIKeyGVCRDEWHYHIQPO-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.99
Rot. Bonds7

About 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide

3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide (PubChem CID 69036743) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
PubChem CID69036743
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2cc(C(=O)NCC3CCCO3)on2)c1
InChIInChI=1S/C29H32N4O5/c1-17-8-9-20(32-27(34)23-12-19(29(2,3)4)11-18(15-30)26(23)36-5)13-22(17)24-14-25(38-33-24)28(35)31-16-21-7-6-10-37-21/h8-9,11-14,21H,6-7,10,16H2,1-5H3,(H,31,35)(H,32,34)
InChIKeyGVCRDEWHYHIQPO-UHFFFAOYSA-N
XLogP4.99
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
CID 69034244
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
CID 69032612
3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 135619804
3-(2-hydroxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 135936097
3-methoxy-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 90573784
N-(2,2-dimethylpropyl)-3-[5-[[3-(2-methoxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69033528
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 40649827
3-amino-5-tert-butyl-2-methoxy-N-[4-methyl-3-[4-[(1-methylpiperidin-2-yl)methylcarbamoyl]phenyl]phenyl]benzamide
CID 89295070
3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
CID 25062531
2-methoxy-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 42427479
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide (CID 69036743) is 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2cc(C(=O)NCC3CCCO3)on2)c1.
What is the InChIKey of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is GVCRDEWHYHIQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-17-8-9-20(32-27(34)23-12-19(29(2,3)4)11-18(15-30)26(23)36-5)13-22(17)24-14-25(38-33-24)28(35)31-16-21-7-6-10-37-21/h8-9,11-14,21H,6-7,10,16H2,1-5H3,(H,31,35)(H,32,34).
What are the key properties of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide?
3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 69036743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).