2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol

C17H20N4O3S — CID 58285395

IUPAC2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
SMILESCOc1cc(-c2cnc3sc(NCC4CCOCC4)nn23)ccc1O
InChIInChI=1S/C17H20N4O3S/c1-23-15-8-12(2-3-14(15)22)13-10-19-17-21(13)20-16(25-17)18-9-11-4-6-24-7-5-11/h2-3,8,10-11,22H,4-7,9H2,1H3,(H,18,20)
InChIKeyVDVPSDCTWWYJQL-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.01
Rot. Bonds5

About 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol

2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol (PubChem CID 58285395) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
PubChem CID58285395
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
SMILESCOc1cc(-c2cnc3sc(NCC4CCOCC4)nn23)ccc1O
InChIInChI=1S/C17H20N4O3S/c1-23-15-8-12(2-3-14(15)22)13-10-19-17-21(13)20-16(25-17)18-9-11-4-6-24-7-5-11/h2-3,8,10-11,22H,4-7,9H2,1H3,(H,18,20)
InChIKeyVDVPSDCTWWYJQL-UHFFFAOYSA-N
XLogP3.01
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol?
The IUPAC name of 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol (CID 58285395) is 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol?
The canonical SMILES for 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol is COc1cc(-c2cnc3sc(NCC4CCOCC4)nn23)ccc1O.
What is the InChIKey of 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol?
The InChIKey is VDVPSDCTWWYJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-23-15-8-12(2-3-14(15)22)13-10-19-17-21(13)20-16(25-17)18-9-11-4-6-24-7-5-11/h2-3,8,10-11,22H,4-7,9H2,1H3,(H,18,20).
What are the key properties of 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol?
2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol has a molecular weight of 360.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol is sourced from PubChem (CID 58285395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).