N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine

C22H28N6O4S — CID 118101348

IUPACN-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESc1nc(Nc2nncs2)c2c(OC3CCOCC3)cc(OCCCN3CCOCC3)cc2n1
InChIInChI=1S/C22H28N6O4S/c1(4-28-5-10-30-11-6-28)7-31-17-12-18-20(19(13-17)32-16-2-8-29-9-3-16)21(24-14-23-18)26-22-27-25-15-33-22/h12-16H,1-11H2,(H,23,24,26,27)
InChIKeyPSBYWUSVYPELHN-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.88
Rot. Bonds9

About N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine

N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 118101348) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
PubChem CID118101348
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESc1nc(Nc2nncs2)c2c(OC3CCOCC3)cc(OCCCN3CCOCC3)cc2n1
InChIInChI=1S/C22H28N6O4S/c1(4-28-5-10-30-11-6-28)7-31-17-12-18-20(19(13-17)32-16-2-8-29-9-3-16)21(24-14-23-18)26-22-27-25-15-33-22/h12-16H,1-11H2,(H,23,24,26,27)
InChIKeyPSBYWUSVYPELHN-UHFFFAOYSA-N
XLogP2.88
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine (CID 118101348) is N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine is c1nc(Nc2nncs2)c2c(OC3CCOCC3)cc(OCCCN3CCOCC3)cc2n1.
What is the InChIKey of N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PSBYWUSVYPELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1(4-28-5-10-30-11-6-28)7-31-17-12-18-20(19(13-17)32-16-2-8-29-9-3-16)21(24-14-23-18)26-22-27-25-15-33-22/h12-16H,1-11H2,(H,23,24,26,27).
What are the key properties of N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 472.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-morpholin-4-ylpropoxy)-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118101348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).