N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide

C26H34N6O3 — CID 86581026

IUPACN-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4)cn3)nn2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O3/c1-26(2,3)29-23(33)18-32-25(20-6-5-7-21(16-20)34-4)28-24(30-32)22-9-8-19(17-27-22)10-11-31-12-14-35-15-13-31/h5-9,16-17H,10-15,18H2,1-4H3,(H,29,33)
InChIKeyFFOKQSGEHBDLQM-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.81
Rot. Bonds8

About N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide

N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 86581026) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide
PubChem CID86581026
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC NameN-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCOCC4)cn3)nn2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O3/c1-26(2,3)29-23(33)18-32-25(20-6-5-7-21(16-20)34-4)28-24(30-32)22-9-8-19(17-27-22)10-11-31-12-14-35-15-13-31/h5-9,16-17H,10-15,18H2,1-4H3,(H,29,33)
InChIKeyFFOKQSGEHBDLQM-UHFFFAOYSA-N
XLogP2.81
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138078
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(2-methoxyethoxy)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25138080
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 25138081
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]propanamide
CID 25138082
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpiperidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589945
N-[6-(6-amino-5-ethoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59251850
N-[6-(6-amino-5-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59251922
N-[6-[6-amino-5-(2-methoxyethoxy)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59252083
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726564
2-[3-(3-Methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726565
6-methoxy-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3186332
1-Ethyl-3-[5-(3-methoxyphenyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 44571746

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide (CID 86581026) is N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCOCC4)cn3)nn2CC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide?
The InChIKey is FFOKQSGEHBDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-26(2,3)29-23(33)18-32-25(20-6-5-7-21(16-20)34-4)28-24(30-32)22-9-8-19(17-27-22)10-11-31-12-14-35-15-13-31/h5-9,16-17H,10-15,18H2,1-4H3,(H,29,33).
What are the key properties of N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide?
N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 478.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 86581026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).