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

C27H35N5O3 — CID 90370357

IUPAC2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4C)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H35N5O3/c1-19(2)28-25(33)17-32-27(23-6-5-7-24(16-23)34-4)29-26(30-32)22-10-8-21(9-11-22)12-13-31-14-15-35-18-20(31)3/h5-11,16,19-20H,12-15,17-18H2,1-4H3,(H,28,33)
InChIKeyOOFQVSUHTGDRRT-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.41
Rot. Bonds9

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

2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370357) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370357
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4C)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H35N5O3/c1-19(2)28-25(33)17-32-27(23-6-5-7-24(16-23)34-4)29-26(30-32)22-10-8-21(9-11-22)12-13-31-14-15-35-18-20(31)3/h5-11,16,19-20H,12-15,17-18H2,1-4H3,(H,28,33)
InChIKeyOOFQVSUHTGDRRT-UHFFFAOYSA-N
XLogP3.41
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.41
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-methylmorpholin-4-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-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370357) is 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-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-methylmorpholin-4-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-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCOCC4C)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is OOFQVSUHTGDRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-19(2)28-25(33)17-32-27(23-6-5-7-24(16-23)34-4)29-26(30-32)22-10-8-21(9-11-22)12-13-31-14-15-35-18-20(31)3/h5-11,16,19-20H,12-15,17-18H2,1-4H3,(H,28,33).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-[2-(3-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 477.61 g/mol, XLogP of 3.41, 9 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-methylmorpholin-4-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).