4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine

C21H30N4OS — CID 118758928

IUPAC4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine
SMILESCCOc1ccc2nc(N3CCCC(N4CCSCC4)CC3)nc(C)c2c1
InChIInChI=1S/C21H30N4OS/c1-3-26-18-6-7-20-19(15-18)16(2)22-21(23-20)25-9-4-5-17(8-10-25)24-11-13-27-14-12-24/h6-7,15,17H,3-5,8-14H2,1-2H3
InChIKeyIYDUVGJRGQQNHI-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.74
Rot. Bonds4

About 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine

4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine (PubChem CID 118758928) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine.

Molecular Properties

Compound Name4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine
PubChem CID118758928
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine
SMILESCCOc1ccc2nc(N3CCCC(N4CCSCC4)CC3)nc(C)c2c1
InChIInChI=1S/C21H30N4OS/c1-3-26-18-6-7-20-19(15-18)16(2)22-21(23-20)25-9-4-5-17(8-10-25)24-11-13-27-14-12-24/h6-7,15,17H,3-5,8-14H2,1-2H3
InChIKeyIYDUVGJRGQQNHI-UHFFFAOYSA-N
XLogP3.74
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine?
The IUPAC name of 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine (CID 118758928) is 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine.
What is the SMILES notation for 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine?
The canonical SMILES for 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine is CCOc1ccc2nc(N3CCCC(N4CCSCC4)CC3)nc(C)c2c1.
What is the InChIKey of 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine?
The InChIKey is IYDUVGJRGQQNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-26-18-6-7-20-19(15-18)16(2)22-21(23-20)25-9-4-5-17(8-10-25)24-11-13-27-14-12-24/h6-7,15,17H,3-5,8-14H2,1-2H3.
What are the key properties of 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine?
4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine has a molecular weight of 386.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine is sourced from PubChem (CID 118758928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).