N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide

C20H19N5O2S — CID 50762138

IUPACN-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
SMILESCC(C)CNC(=O)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIInChI=1S/C20H19N5O2S/c1-12(2)11-21-17(26)13-6-5-7-14(10-13)22-19-24-25-18(27)15-8-3-4-9-16(15)23-20(25)28-19/h3-10,12H,11H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyXBAZIMWUGGTGLN-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.43
Rot. Bonds5

About N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide

N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide (PubChem CID 50762138) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
PubChem CID50762138
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide
SMILESCC(C)CNC(=O)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
InChIInChI=1S/C20H19N5O2S/c1-12(2)11-21-17(26)13-6-5-7-14(10-13)22-19-24-25-18(27)15-8-3-4-9-16(15)23-20(25)28-19/h3-10,12H,11H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyXBAZIMWUGGTGLN-UHFFFAOYSA-N
XLogP3.43
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
The IUPAC name of N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide (CID 50762138) is N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
The canonical SMILES for N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide is CC(C)CNC(=O)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1.
What is the InChIKey of N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
The InChIKey is XBAZIMWUGGTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12(2)11-21-17(26)13-6-5-7-14(10-13)22-19-24-25-18(27)15-8-3-4-9-16(15)23-20(25)28-19/h3-10,12H,11H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide?
N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide has a molecular weight of 393.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]benzamide is sourced from PubChem (CID 50762138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).