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

C28H37N5O2 — CID 71555581

IUPAC2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O2/c1-20(2)29-26(34)19-33-28(24-6-5-7-25(18-24)35-4)30-27(31-33)23-10-8-22(9-11-23)14-17-32-15-12-21(3)13-16-32/h5-11,18,20-21H,12-17,19H2,1-4H3,(H,29,34)
InChIKeyVBOXSDUDXOEMGF-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.42
Rot. Bonds9

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

2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555581) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555581
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H37N5O2/c1-20(2)29-26(34)19-33-28(24-6-5-7-25(18-24)35-4)30-27(31-33)23-10-8-22(9-11-23)14-17-32-15-12-21(3)13-16-32/h5-11,18,20-21H,12-17,19H2,1-4H3,(H,29,34)
InChIKeyVBOXSDUDXOEMGF-UHFFFAOYSA-N
XLogP4.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555581) is 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-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-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(C)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is VBOXSDUDXOEMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-20(2)29-26(34)19-33-28(24-6-5-7-25(18-24)35-4)30-27(31-33)23-10-8-22(9-11-23)14-17-32-15-12-21(3)13-16-32/h5-11,18,20-21H,12-17,19H2,1-4H3,(H,29,34).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 475.64 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).