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

C20H21N5OS — CID 166631951

IUPAC3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(C)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C20H21N5OS/c1-12-4-6-16-15(10-12)19(21-8-3-9-26)25-20(24-16)23-14-5-7-17-18(11-14)27-13(2)22-17/h4-7,10-11,26H,3,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyIAOUEXVPARNRNE-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.39
Rot. Bonds6

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

3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 166631951) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID166631951
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(C)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C20H21N5OS/c1-12-4-6-16-15(10-12)19(21-8-3-9-26)25-20(24-16)23-14-5-7-17-18(11-14)27-13(2)22-17/h4-7,10-11,26H,3,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyIAOUEXVPARNRNE-UHFFFAOYSA-N
XLogP4.39
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol (CID 166631951) is 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(C)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is IAOUEXVPARNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-4-6-16-15(10-12)19(21-8-3-9-26)25-20(24-16)23-14-5-7-17-18(11-14)27-13(2)22-17/h4-7,10-11,26H,3,8-9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 379.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166631951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).