N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide

C27H28N4O2S — CID 46514320

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
SMILESCc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H28N4O2S/c1-20-24(29-27(33-20)25-8-5-17-34-25)18-26(32)28-22-9-11-23(12-10-22)31-15-13-30(14-16-31)19-21-6-3-2-4-7-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,32)
InChIKeyFFPYFIGGZHTDNT-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.21
Rot. Bonds7

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide (PubChem CID 46514320) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
PubChem CID46514320
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
SMILESCc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H28N4O2S/c1-20-24(29-27(33-20)25-8-5-17-34-25)18-26(32)28-22-9-11-23(12-10-22)31-15-13-30(14-16-31)19-21-6-3-2-4-7-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,32)
InChIKeyFFPYFIGGZHTDNT-UHFFFAOYSA-N
XLogP5.21
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 31046848
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CID 31780131
N-(2,4-dimorpholin-4-ylphenyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24627594
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CID 31701072
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 56555149
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 31703372
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24627396
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 55889281
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-(3-chlorophenyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 31779101
N-(4-methyl-2-oxochromen-7-yl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 42937652
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 56507705

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide (CID 46514320) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide is Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide?
The InChIKey is FFPYFIGGZHTDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-20-24(29-27(33-20)25-8-5-17-34-25)18-26(32)28-22-9-11-23(12-10-22)31-15-13-30(14-16-31)19-21-6-3-2-4-7-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,32).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide has a molecular weight of 472.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide is sourced from PubChem (CID 46514320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).