1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

C26H25N7O3S2 — CID 57412768

IUPAC1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESC#Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)c1
InChIInChI=1S/C26H25N7O3S2/c1-2-18-5-3-6-19(15-18)29-24(34)30-25-31-32-26(38-25)37-23-21-8-7-20(16-22(21)27-17-28-23)36-12-4-9-33-10-13-35-14-11-33/h1,3,5-8,15-17H,4,9-14H2,(H2,29,30,31,34)
InChIKeySSPVPZDWZWZEAN-UHFFFAOYSA-N
MW547.67 g/mol
LogP4.36
Rot. Bonds9

About 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 57412768) has the molecular formula C26H25N7O3S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID57412768
Molecular FormulaC26H25N7O3S2
Molecular Weight547.67 g/mol
Exact Mass547.15
IUPAC Name1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESC#Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)c1
InChIInChI=1S/C26H25N7O3S2/c1-2-18-5-3-6-19(15-18)29-24(34)30-25-31-32-26(38-25)37-23-21-8-7-20(16-22(21)27-17-28-23)36-12-4-9-33-10-13-35-14-11-33/h1,3,5-8,15-17H,4,9-14H2,(H2,29,30,31,34)
InChIKeySSPVPZDWZWZEAN-UHFFFAOYSA-N
XLogP4.36
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 57412768) is 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is C#Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SSPVPZDWZWZEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S2/c1-2-18-5-3-6-19(15-18)29-24(34)30-25-31-32-26(38-25)37-23-21-8-7-20(16-22(21)27-17-28-23)36-12-4-9-33-10-13-35-14-11-33/h1,3,5-8,15-17H,4,9-14H2,(H2,29,30,31,34).
What are the key properties of 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 547.67 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 57412768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).