4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde

C17H19N7O3S — CID 88806136

IUPAC4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde
SMILESCOc1cc2nc(N3CCN(c4nnsc4C=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C17H19N7O3S/c1-26-12-7-10-11(8-13(12)27-2)19-17(20-15(10)18)24-5-3-23(4-6-24)16-14(9-25)28-22-21-16/h7-9H,3-6H2,1-2H3,(H2,18,19,20)
InChIKeyQLINRADFYTWLBA-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.22
Rot. Bonds5

About 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde

4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde (PubChem CID 88806136) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde
PubChem CID88806136
Molecular FormulaC17H19N7O3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde
SMILESCOc1cc2nc(N3CCN(c4nnsc4C=O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C17H19N7O3S/c1-26-12-7-10-11(8-13(12)27-2)19-17(20-15(10)18)24-5-3-23(4-6-24)16-14(9-25)28-22-21-16/h7-9H,3-6H2,1-2H3,(H2,18,19,20)
InChIKeyQLINRADFYTWLBA-UHFFFAOYSA-N
XLogP1.22
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde?
The IUPAC name of 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde (CID 88806136) is 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde?
The canonical SMILES for 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde is COc1cc2nc(N3CCN(c4nnsc4C=O)CC3)nc(N)c2cc1OC.
What is the InChIKey of 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde?
The InChIKey is QLINRADFYTWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-26-12-7-10-11(8-13(12)27-2)19-17(20-15(10)18)24-5-3-23(4-6-24)16-14(9-25)28-22-21-16/h7-9H,3-6H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde?
4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde has a molecular weight of 401.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 88806136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).