1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol

C21H27N5O3S — CID 70405131

IUPAC1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol
SMILESCOc1cc2ncnc(N3CCC(C(O)CN4C=CC(C)=NS4)CC3)c2cc1OC
InChIInChI=1S/C21H27N5O3S/c1-14-4-9-26(30-24-14)12-18(27)15-5-7-25(8-6-15)21-16-10-19(28-2)20(29-3)11-17(16)22-13-23-21/h4,9-11,13,15,18,27H,5-8,12H2,1-3H3
InChIKeyDFRXTCTUWJCJAX-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.08
Rot. Bonds6

About 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol

1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol (PubChem CID 70405131) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol.

Molecular Properties

Compound Name1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol
PubChem CID70405131
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol
SMILESCOc1cc2ncnc(N3CCC(C(O)CN4C=CC(C)=NS4)CC3)c2cc1OC
InChIInChI=1S/C21H27N5O3S/c1-14-4-9-26(30-24-14)12-18(27)15-5-7-25(8-6-15)21-16-10-19(28-2)20(29-3)11-17(16)22-13-23-21/h4,9-11,13,15,18,27H,5-8,12H2,1-3H3
InChIKeyDFRXTCTUWJCJAX-UHFFFAOYSA-N
XLogP3.08
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol?
The IUPAC name of 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol (CID 70405131) is 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol.
What is the SMILES notation for 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol?
The canonical SMILES for 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol is COc1cc2ncnc(N3CCC(C(O)CN4C=CC(C)=NS4)CC3)c2cc1OC.
What is the InChIKey of 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol?
The InChIKey is DFRXTCTUWJCJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14-4-9-26(30-24-14)12-18(27)15-5-7-25(8-6-15)21-16-10-19(28-2)20(29-3)11-17(16)22-13-23-21/h4,9-11,13,15,18,27H,5-8,12H2,1-3H3.
What are the key properties of 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol?
1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol has a molecular weight of 429.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanol is sourced from PubChem (CID 70405131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).