N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide

C33H30N12O4 — CID 129301555

IUPACN-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide
SMILESCN(CC(=O)Nc1n[nH]c(-c2ccccn2)n1)Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3n[nH]c(-c4ccccn4)n3)cc2)cc1
InChIInChI=1S/C33H30N12O4/c1-45(19-27(46)37-32-39-29(41-43-32)25-6-2-4-16-34-25)18-21-8-12-23(13-9-21)36-31(48)22-10-14-24(15-11-22)49-20-28(47)38-33-40-30(42-44-33)26-7-3-5-17-35-26/h2-17H,18-20H2,1H3,(H,36,48)(H2,37,39,41,43,46)(H2,38,40,42,44,47)
InChIKeyJTJNAUHFWPYFEX-UHFFFAOYSA-N
MW658.68 g/mol
LogP3.39
Rot. Bonds13

About N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide

N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide (PubChem CID 129301555) has the molecular formula C33H30N12O4 and a molecular weight of 658.68 g/mol. Its IUPAC name is N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide
PubChem CID129301555
Molecular FormulaC33H30N12O4
Molecular Weight658.68 g/mol
Exact Mass658.25
IUPAC NameN-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide
SMILESCN(CC(=O)Nc1n[nH]c(-c2ccccn2)n1)Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3n[nH]c(-c4ccccn4)n3)cc2)cc1
InChIInChI=1S/C33H30N12O4/c1-45(19-27(46)37-32-39-29(41-43-32)25-6-2-4-16-34-25)18-21-8-12-23(13-9-21)36-31(48)22-10-14-24(15-11-22)49-20-28(47)38-33-40-30(42-44-33)26-7-3-5-17-35-26/h2-17H,18-20H2,1H3,(H,36,48)(H2,37,39,41,43,46)(H2,38,40,42,44,47)
InChIKeyJTJNAUHFWPYFEX-UHFFFAOYSA-N
XLogP3.39
TPSA208.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide?
The IUPAC name of N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide (CID 129301555) is N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide.
What is the SMILES notation for N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide?
The canonical SMILES for N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide is CN(CC(=O)Nc1n[nH]c(-c2ccccn2)n1)Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3n[nH]c(-c4ccccn4)n3)cc2)cc1.
What is the InChIKey of N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide?
The InChIKey is JTJNAUHFWPYFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N12O4/c1-45(19-27(46)37-32-39-29(41-43-32)25-6-2-4-16-34-25)18-21-8-12-23(13-9-21)36-31(48)22-10-14-24(15-11-22)49-20-28(47)38-33-40-30(42-44-33)26-7-3-5-17-35-26/h2-17H,18-20H2,1H3,(H,36,48)(H2,37,39,41,43,46)(H2,38,40,42,44,47).
What are the key properties of N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide?
N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide has a molecular weight of 658.68 g/mol, XLogP of 3.39, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]amino]methyl]phenyl]-4-[2-oxo-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]ethoxy]benzamide is sourced from PubChem (CID 129301555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).