N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C27H34N4O2S — CID 3236439

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1
InChIInChI=1S/C27H34N4O2S/c1-21-8-10-24(11-9-21)27-29-25(22(2)33-27)19-34-20-26(32)28-12-13-30-14-16-31(17-15-30)18-23-6-4-3-5-7-23/h3-11H,12-20H2,1-2H3,(H,28,32)
InChIKeyYNUOPYYIZFHGGT-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.13
Rot. Bonds10

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 3236439) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID3236439
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1
InChIInChI=1S/C27H34N4O2S/c1-21-8-10-24(11-9-21)27-29-25(22(2)33-27)19-34-20-26(32)28-12-13-30-14-16-31(17-15-30)18-23-6-4-3-5-7-23/h3-11H,12-20H2,1-2H3,(H,28,32)
InChIKeyYNUOPYYIZFHGGT-UHFFFAOYSA-N
XLogP4.13
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 3236439) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is YNUOPYYIZFHGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-21-8-10-24(11-9-21)27-29-25(22(2)33-27)19-34-20-26(32)28-12-13-30-14-16-31(17-15-30)18-23-6-4-3-5-7-23/h3-11H,12-20H2,1-2H3,(H,28,32).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 478.66 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 3236439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).