N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C20H19N5OS — CID 24970435

IUPACN'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESCC(C)n1cnc2ccc3nc(/C(N)=N/Cc4ccccc4)sc3c2c1=O
InChIInChI=1S/C20H19N5OS/c1-12(2)25-11-23-14-8-9-15-17(16(14)20(25)26)27-19(24-15)18(21)22-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H2,21,22)
InChIKeyAETSHOXDYIPJJZ-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.49
Rot. Bonds4

About N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 24970435) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID24970435
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC NameN'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESCC(C)n1cnc2ccc3nc(/C(N)=N/Cc4ccccc4)sc3c2c1=O
InChIInChI=1S/C20H19N5OS/c1-12(2)25-11-23-14-8-9-15-17(16(14)20(25)26)27-19(24-15)18(21)22-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H2,21,22)
InChIKeyAETSHOXDYIPJJZ-UHFFFAOYSA-N
XLogP3.49
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 24970435) is N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is CC(C)n1cnc2ccc3nc(/C(N)=N/Cc4ccccc4)sc3c2c1=O.
What is the InChIKey of N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is AETSHOXDYIPJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-12(2)25-11-23-14-8-9-15-17(16(14)20(25)26)27-19(24-15)18(21)22-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H2,21,22).
What are the key properties of N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 377.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 24970435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).