N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide

C28H31N3O3 — CID 88905243

IUPACN-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide
SMILESCC(O)c1ccc(-c2cnc(NC(=O)Cc3ccc(C4CO4)cc3)c(CC3CCCC3)n2)cc1
InChIInChI=1S/C28H31N3O3/c1-18(32)21-10-12-22(13-11-21)25-16-29-28(24(30-25)14-19-4-2-3-5-19)31-27(33)15-20-6-8-23(9-7-20)26-17-34-26/h6-13,16,18-19,26,32H,2-5,14-15,17H2,1H3,(H,29,31,33)
InChIKeyYTKACJSVVUPMJR-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.18
Rot. Bonds8

About N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide

N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide (PubChem CID 88905243) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide
PubChem CID88905243
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide
SMILESCC(O)c1ccc(-c2cnc(NC(=O)Cc3ccc(C4CO4)cc3)c(CC3CCCC3)n2)cc1
InChIInChI=1S/C28H31N3O3/c1-18(32)21-10-12-22(13-11-21)25-16-29-28(24(30-25)14-19-4-2-3-5-19)31-27(33)15-20-6-8-23(9-7-20)26-17-34-26/h6-13,16,18-19,26,32H,2-5,14-15,17H2,1H3,(H,29,31,33)
InChIKeyYTKACJSVVUPMJR-UHFFFAOYSA-N
XLogP5.18
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(cyclohexylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]-2-(4-propan-2-yloxyphenyl)acetamide
CID 59510400
2-(4-bromophenyl)-N-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]acetamide
CID 136625342
N-[3-(cyclohexylmethyl)-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-phenylacetamide
CID 123882448
2-(4-bromophenyl)-N-[3-(cyclohexylmethyl)-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]acetamide
CID 123392811
N-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-3-methylbutanamide
CID 136625002
N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 59510395
N-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-naphthalen-2-ylacetamide
CID 136624996
N-[3-(2-cyclohexylethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-methylphenyl)acetamide;ethane
CID 143000636
N-[3-(2-cyclohexylethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-(4-methylphenyl)acetamide
CID 143000334
N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 137035124
N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123893590
N-[3-(2-cyclohexylethyl)-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-3-methylbutanamide
CID 123781945

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide?
The IUPAC name of N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide (CID 88905243) is N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide?
The canonical SMILES for N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide is CC(O)c1ccc(-c2cnc(NC(=O)Cc3ccc(C4CO4)cc3)c(CC3CCCC3)n2)cc1.
What is the InChIKey of N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide?
The InChIKey is YTKACJSVVUPMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-18(32)21-10-12-22(13-11-21)25-16-29-28(24(30-25)14-19-4-2-3-5-19)31-27(33)15-20-6-8-23(9-7-20)26-17-34-26/h6-13,16,18-19,26,32H,2-5,14-15,17H2,1H3,(H,29,31,33).
What are the key properties of N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide?
N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide is sourced from PubChem (CID 88905243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).