3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol

C23H28N6O3S — CID 166632838

IUPAC3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(N(CCO)CCO)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H28N6O3S/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)33-23(27-19)29(8-11-31)9-12-32/h3-6,13-14,30-32H,2,7-12H2,1H3,(H2,24,25,26,28)
InChIKeyKTOLCCQXVBKHOZ-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.88
Rot. Bonds11

About 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol

3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol (PubChem CID 166632838) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
PubChem CID166632838
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(N(CCO)CCO)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H28N6O3S/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)33-23(27-19)29(8-11-31)9-12-32/h3-6,13-14,30-32H,2,7-12H2,1H3,(H2,24,25,26,28)
InChIKeyKTOLCCQXVBKHOZ-UHFFFAOYSA-N
XLogP2.88
TPSA126.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol (CID 166632838) is 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(N(CCO)CCO)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The InChIKey is KTOLCCQXVBKHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/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)33-23(27-19)29(8-11-31)9-12-32/h3-6,13-14,30-32H,2,7-12H2,1H3,(H2,24,25,26,28).
What are the key properties of 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol has a molecular weight of 468.58 g/mol, XLogP of 2.88, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166632838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).