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

C28H37N5O3 — CID 71555357

IUPAC2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCCC(OC)C4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O3/c1-20(2)29-26(34)19-33-28(23-7-5-8-24(17-23)35-3)30-27(31-33)22-12-10-21(11-13-22)14-16-32-15-6-9-25(18-32)36-4/h5,7-8,10-13,17,20,25H,6,9,14-16,18-19H2,1-4H3,(H,29,34)
InChIKeyJNENFDROPQTXIB-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.80
Rot. Bonds10

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

2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555357) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555357
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCCC(OC)C4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O3/c1-20(2)29-26(34)19-33-28(23-7-5-8-24(17-23)35-3)30-27(31-33)22-12-10-21(11-13-22)14-16-32-15-6-9-25(18-32)36-4/h5,7-8,10-13,17,20,25H,6,9,14-16,18-19H2,1-4H3,(H,29,34)
InChIKeyJNENFDROPQTXIB-UHFFFAOYSA-N
XLogP3.80
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555357) is 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCCC(OC)C4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is JNENFDROPQTXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20(2)29-26(34)19-33-28(23-7-5-8-24(17-23)35-3)30-27(31-33)22-12-10-21(11-13-22)14-16-32-15-6-9-25(18-32)36-4/h5,7-8,10-13,17,20,25H,6,9,14-16,18-19H2,1-4H3,(H,29,34).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 491.64 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methoxypiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).