2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide

C25H30N6O5 — CID 87207837

IUPAC2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide
SMILESCc1cccc(C(=O)n2nc(Nc3cccc(OCC(=O)NOCCC4CCCCO4)c3)nc2N)c1
InChIInChI=1S/C25H30N6O5/c1-17-6-4-7-18(14-17)23(33)31-24(26)28-25(29-31)27-19-8-5-10-21(15-19)35-16-22(32)30-36-13-11-20-9-2-3-12-34-20/h4-8,10,14-15,20H,2-3,9,11-13,16H2,1H3,(H,30,32)(H3,26,27,28,29)
InChIKeyUHWUEXGZPVTSDY-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.99
Rot. Bonds10

About 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide

2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide (PubChem CID 87207837) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide
PubChem CID87207837
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Name2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide
SMILESCc1cccc(C(=O)n2nc(Nc3cccc(OCC(=O)NOCCC4CCCCO4)c3)nc2N)c1
InChIInChI=1S/C25H30N6O5/c1-17-6-4-7-18(14-17)23(33)31-24(26)28-25(29-31)27-19-8-5-10-21(15-19)35-16-22(32)30-36-13-11-20-9-2-3-12-34-20/h4-8,10,14-15,20H,2-3,9,11-13,16H2,1H3,(H,30,32)(H3,26,27,28,29)
InChIKeyUHWUEXGZPVTSDY-UHFFFAOYSA-N
XLogP2.99
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide?
The IUPAC name of 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide (CID 87207837) is 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide?
The canonical SMILES for 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide is Cc1cccc(C(=O)n2nc(Nc3cccc(OCC(=O)NOCCC4CCCCO4)c3)nc2N)c1.
What is the InChIKey of 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide?
The InChIKey is UHWUEXGZPVTSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-17-6-4-7-18(14-17)23(33)31-24(26)28-25(29-31)27-19-8-5-10-21(15-19)35-16-22(32)30-36-13-11-20-9-2-3-12-34-20/h4-8,10,14-15,20H,2-3,9,11-13,16H2,1H3,(H,30,32)(H3,26,27,28,29).
What are the key properties of 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide?
2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide has a molecular weight of 494.55 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide is sourced from PubChem (CID 87207837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).