N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

C30H34N6O3 — CID 70842313

IUPACN-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)NCc4ccc(O)cc4)c4ccccc4)CC3)cc2)c1=O
InChIInChI=1S/C30H34N6O3/c1-22(2)36-30(39)35(21-32-36)26-12-10-25(11-13-26)33-16-18-34(19-17-33)28(24-6-4-3-5-7-24)29(38)31-20-23-8-14-27(37)15-9-23/h3-15,21-22,28,37H,16-20H2,1-2H3,(H,31,38)
InChIKeyBOVOHEDIHSIAIZ-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.50
Rot. Bonds8

About N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 70842313) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID70842313
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)NCc4ccc(O)cc4)c4ccccc4)CC3)cc2)c1=O
InChIInChI=1S/C30H34N6O3/c1-22(2)36-30(39)35(21-32-36)26-12-10-25(11-13-26)33-16-18-34(19-17-33)28(24-6-4-3-5-7-24)29(38)31-20-23-8-14-27(37)15-9-23/h3-15,21-22,28,37H,16-20H2,1-2H3,(H,31,38)
InChIKeyBOVOHEDIHSIAIZ-UHFFFAOYSA-N
XLogP3.50
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (CID 70842313) is N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is CC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)NCc4ccc(O)cc4)c4ccccc4)CC3)cc2)c1=O.
What is the InChIKey of N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is BOVOHEDIHSIAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-22(2)36-30(39)35(21-32-36)26-12-10-25(11-13-26)33-16-18-34(19-17-33)28(24-6-4-3-5-7-24)29(38)31-20-23-8-14-27(37)15-9-23/h3-15,21-22,28,37H,16-20H2,1-2H3,(H,31,38).
What are the key properties of N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 526.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 70842313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).