3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol

C23H26N6O2S — CID 166631340

IUPAC3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(N5CCOCC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H26N6O2S/c1-15-3-5-18-17(13-15)21(24-7-2-10-30)28-22(26-18)25-16-4-6-19-20(14-16)32-23(27-19)29-8-11-31-12-9-29/h3-6,13-14,30H,2,7-12H2,1H3,(H2,24,25,26,28)
InChIKeyWLOCYIDDKFOYJJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.92
Rot. Bonds7

About 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol

3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 166631340) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID166631340
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(N5CCOCC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H26N6O2S/c1-15-3-5-18-17(13-15)21(24-7-2-10-30)28-22(26-18)25-16-4-6-19-20(14-16)32-23(27-19)29-8-11-31-12-9-29/h3-6,13-14,30H,2,7-12H2,1H3,(H2,24,25,26,28)
InChIKeyWLOCYIDDKFOYJJ-UHFFFAOYSA-N
XLogP3.92
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol (CID 166631340) is 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(N5CCOCC5)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is WLOCYIDDKFOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15-3-5-18-17(13-15)21(24-7-2-10-30)28-22(26-18)25-16-4-6-19-20(14-16)32-23(27-19)29-8-11-31-12-9-29/h3-6,13-14,30H,2,7-12H2,1H3,(H2,24,25,26,28).
What are the key properties of 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 450.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166631340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).