2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C28H36N6O3 — CID 90370598

IUPAC2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCN(C(C)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H36N6O3/c1-20(2)29-26(36)19-34-28(24-6-5-7-25(18-24)37-4)30-27(31-34)23-10-8-22(9-11-23)12-13-32-14-16-33(17-15-32)21(3)35/h5-11,18,20H,12-17,19H2,1-4H3,(H,29,36)
InChIKeyKIXHXEDYVAGEIM-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.85
Rot. Bonds9

About 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370598) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370598
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCN(C(C)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H36N6O3/c1-20(2)29-26(36)19-34-28(24-6-5-7-25(18-24)37-4)30-27(31-34)23-10-8-22(9-11-23)12-13-32-14-16-33(17-15-32)21(3)35/h5-11,18,20H,12-17,19H2,1-4H3,(H,29,36)
InChIKeyKIXHXEDYVAGEIM-UHFFFAOYSA-N
XLogP2.85
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370598) is 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCN(C(C)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is KIXHXEDYVAGEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-20(2)29-26(36)19-34-28(24-6-5-7-25(18-24)37-4)30-27(31-34)23-10-8-22(9-11-23)12-13-32-14-16-33(17-15-32)21(3)35/h5-11,18,20H,12-17,19H2,1-4H3,(H,29,36).
What are the key properties of 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 504.64 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-acetylpiperazin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).