N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H36N4O3 — CID 143497683

IUPACN-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC(=O)c1cc(-c2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc2C)no1
InChIInChI=1S/C29H36N4O3/c1-19-7-8-24(16-25(19)26-17-27(20(2)34)36-31-26)30-28(35)22-13-21(14-23(15-22)29(3,4)5)18-33-11-9-32(6)10-12-33/h7-8,13-17H,9-12,18H2,1-6H3,(H,30,35)
InChIKeySSJDUWVMHUGXDA-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.15
Rot. Bonds6

About N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 143497683) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID143497683
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC(=O)c1cc(-c2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc2C)no1
InChIInChI=1S/C29H36N4O3/c1-19-7-8-24(16-25(19)26-17-27(20(2)34)36-31-26)30-28(35)22-13-21(14-23(15-22)29(3,4)5)18-33-11-9-32(6)10-12-33/h7-8,13-17H,9-12,18H2,1-6H3,(H,30,35)
InChIKeySSJDUWVMHUGXDA-UHFFFAOYSA-N
XLogP5.15
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 148970635
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
CID 69032612
N-(2,2-dimethylpropyl)-3-[5-[[3-(2-methoxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69033528
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69032599
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 69031645
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69088428
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
N-(1-methyl-2,3-dihydroindol-6-yl)-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 165142702
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 69035045
3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide
CID 143497746
N-[3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398638

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 143497683) is N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide is CC(=O)c1cc(-c2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc2C)no1.
What is the InChIKey of N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is SSJDUWVMHUGXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19-7-8-24(16-25(19)26-17-27(20(2)34)36-31-26)30-28(35)22-13-21(14-23(15-22)29(3,4)5)18-33-11-9-32(6)10-12-33/h7-8,13-17H,9-12,18H2,1-6H3,(H,30,35).
What are the key properties of N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 488.63 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 143497683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).