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

C18H20N4O2S — CID 58285664

IUPAC1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3sc(NCC4CCOCC4)nn23)c1
InChIInChI=1S/C18H20N4O2S/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-22(16)21-17(25-18)19-10-13-5-7-24-8-6-13/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,21)
InChIKeyRMHWWNHEPKGLEW-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.50
Rot. Bonds5

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

1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone (PubChem CID 58285664) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone
PubChem CID58285664
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3sc(NCC4CCOCC4)nn23)c1
InChIInChI=1S/C18H20N4O2S/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-22(16)21-17(25-18)19-10-13-5-7-24-8-6-13/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,21)
InChIKeyRMHWWNHEPKGLEW-UHFFFAOYSA-N
XLogP3.50
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone with MolForge

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Related Compounds

N-(oxan-4-ylmethyl)-5-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285518
N-[5-(3-acetylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]propanamide
CID 67335328
1-[3-[2-[(1-methylpiperidin-4-yl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone
CID 66748758
6-(3-chlorophenyl)-N-(oxan-4-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67221230
N-(2-morpholin-4-ylethyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285476
2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
CID 174604197
N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 66603602
N-(2-methylpropyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285852
N-(3-acetylphenyl)-2-(oxan-4-yl)acetamide
CID 110861044
N-(oxan-4-ylmethyl)-3-phenylbenzamide
CID 110736393
1-[3-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propan-2-one
CID 140905496
4-[(5-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]cyclohexan-1-ol
CID 58285839

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone (CID 58285664) is 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cnc3sc(NCC4CCOCC4)nn23)c1.
What is the InChIKey of 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
The InChIKey is RMHWWNHEPKGLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-22(16)21-17(25-18)19-10-13-5-7-24-8-6-13/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,21).
What are the key properties of 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(oxan-4-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 58285664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).