9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C23H22N8OS — CID 71529710

IUPAC9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESN#Cc1cccc(Nc2ncnc3ccc4nc(/C(N)=N/CCN5CCOCC5)sc4c23)c1
InChIInChI=1S/C23H22N8OS/c24-13-15-2-1-3-16(12-15)29-22-19-17(27-14-28-22)4-5-18-20(19)33-23(30-18)21(25)26-6-7-31-8-10-32-11-9-31/h1-5,12,14H,6-11H2,(H2,25,26)(H,27,28,29)
InChIKeyORCFCHNCRJLYCH-UHFFFAOYSA-N
MW458.55 g/mol
LogP2.89
Rot. Bonds6

About 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 71529710) has the molecular formula C23H22N8OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound Name9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID71529710
Molecular FormulaC23H22N8OS
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESN#Cc1cccc(Nc2ncnc3ccc4nc(/C(N)=N/CCN5CCOCC5)sc4c23)c1
InChIInChI=1S/C23H22N8OS/c24-13-15-2-1-3-16(12-15)29-22-19-17(27-14-28-22)4-5-18-20(19)33-23(30-18)21(25)26-6-7-31-8-10-32-11-9-31/h1-5,12,14H,6-11H2,(H2,25,26)(H,27,28,29)
InChIKeyORCFCHNCRJLYCH-UHFFFAOYSA-N
XLogP2.89
TPSA125.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 71529710) is 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is N#Cc1cccc(Nc2ncnc3ccc4nc(/C(N)=N/CCN5CCOCC5)sc4c23)c1.
What is the InChIKey of 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is ORCFCHNCRJLYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8OS/c24-13-15-2-1-3-16(12-15)29-22-19-17(27-14-28-22)4-5-18-20(19)33-23(30-18)21(25)26-6-7-31-8-10-32-11-9-31/h1-5,12,14H,6-11H2,(H2,25,26)(H,27,28,29).
What are the key properties of 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 458.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-cyanoanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 71529710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).