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

C23H29N7OS — CID 166635073

IUPAC3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCCN(C)C)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H29N7OS/c1-15-5-7-18-17(13-15)21(24-9-4-12-31)29-22(27-18)26-16-6-8-19-20(14-16)32-23(28-19)25-10-11-30(2)3/h5-8,13-14,31H,4,9-12H2,1-3H3,(H,25,28)(H2,24,26,27,29)
InChIKeyJLLZWGMOCRCVMG-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.06
Rot. Bonds10

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

3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol (PubChem CID 166635073) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
PubChem CID166635073
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCCN(C)C)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H29N7OS/c1-15-5-7-18-17(13-15)21(24-9-4-12-31)29-22(27-18)26-16-6-8-19-20(14-16)32-23(28-19)25-10-11-30(2)3/h5-8,13-14,31H,4,9-12H2,1-3H3,(H,25,28)(H2,24,26,27,29)
InChIKeyJLLZWGMOCRCVMG-UHFFFAOYSA-N
XLogP4.06
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.06
H-Bond Donors ≤ 54
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-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol (CID 166635073) is 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(NCCN(C)C)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The InChIKey is JLLZWGMOCRCVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-15-5-7-18-17(13-15)21(24-9-4-12-31)29-22(27-18)26-16-6-8-19-20(14-16)32-23(28-19)25-10-11-30(2)3/h5-8,13-14,31H,4,9-12H2,1-3H3,(H,25,28)(H2,24,26,27,29).
What are the key properties of 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol has a molecular weight of 451.60 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166635073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).