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

C29H38N6O3 — CID 90370945

IUPAC2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(NC(C)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H38N6O3/c1-20(2)30-27(37)19-35-29(24-6-5-7-26(18-24)38-4)32-28(33-35)23-10-8-22(9-11-23)12-15-34-16-13-25(14-17-34)31-21(3)36/h5-11,18,20,25H,12-17,19H2,1-4H3,(H,30,37)(H,31,36)
InChIKeyCMULSEPBYNJTGV-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.29
Rot. Bonds10

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

2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370945) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-acetamidopiperidin-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-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370945
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(NC(C)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H38N6O3/c1-20(2)30-27(37)19-35-29(24-6-5-7-26(18-24)38-4)32-28(33-35)23-10-8-22(9-11-23)12-15-34-16-13-25(14-17-34)31-21(3)36/h5-11,18,20,25H,12-17,19H2,1-4H3,(H,30,37)(H,31,36)
InChIKeyCMULSEPBYNJTGV-UHFFFAOYSA-N
XLogP3.29
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-acetamidopiperidin-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-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370945) is 2-[3-[4-[2-(4-acetamidopiperidin-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-acetamidopiperidin-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-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(NC(C)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is CMULSEPBYNJTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-20(2)30-27(37)19-35-29(24-6-5-7-26(18-24)38-4)32-28(33-35)23-10-8-22(9-11-23)12-15-34-16-13-25(14-17-34)31-21(3)36/h5-11,18,20,25H,12-17,19H2,1-4H3,(H,30,37)(H,31,36).
What are the key properties of 2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 518.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-acetamidopiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).