N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide

C31H34N4O2 — CID 22577704

IUPACN-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1cccc(CCNC(=O)c2ccc(-c3nc(CN4CCN(c5ccccc5)CC4)c(C)o3)cc2)c1
InChIInChI=1S/C31H34N4O2/c1-23-7-6-8-25(21-23)15-16-32-30(36)26-11-13-27(14-12-26)31-33-29(24(2)37-31)22-34-17-19-35(20-18-34)28-9-4-3-5-10-28/h3-14,21H,15-20,22H2,1-2H3,(H,32,36)
InChIKeyYIQQAXVDWUKRHT-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.25
Rot. Bonds8

About N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide

N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide (PubChem CID 22577704) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
PubChem CID22577704
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1cccc(CCNC(=O)c2ccc(-c3nc(CN4CCN(c5ccccc5)CC4)c(C)o3)cc2)c1
InChIInChI=1S/C31H34N4O2/c1-23-7-6-8-25(21-23)15-16-32-30(36)26-11-13-27(14-12-26)31-33-29(24(2)37-31)22-34-17-19-35(20-18-34)28-9-4-3-5-10-28/h3-14,21H,15-20,22H2,1-2H3,(H,32,36)
InChIKeyYIQQAXVDWUKRHT-UHFFFAOYSA-N
XLogP5.25
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 22577703
4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 50800086
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide
CID 46352760
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-(2-phenylethyl)benzamide
CID 20916598
4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 20955738
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20859767
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]-3-methylbenzamide
CID 110641185
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
3-fluoro-5-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 146126713
4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110415241

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide (CID 22577704) is N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide is Cc1cccc(CCNC(=O)c2ccc(-c3nc(CN4CCN(c5ccccc5)CC4)c(C)o3)cc2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide?
The InChIKey is YIQQAXVDWUKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-23-7-6-8-25(21-23)15-16-32-30(36)26-11-13-27(14-12-26)31-33-29(24(2)37-31)22-34-17-19-35(20-18-34)28-9-4-3-5-10-28/h3-14,21H,15-20,22H2,1-2H3,(H,32,36).
What are the key properties of N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide?
N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-4-[5-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 22577704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).