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

C18H20N4O2S — CID 58285444

IUPAC1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3sc(NC4CCC(O)CC4)nn23)c1
InChIInChI=1S/C18H20N4O2S/c1-11(23)12-3-2-4-13(9-12)16-10-19-18-22(16)21-17(25-18)20-14-5-7-15(24)8-6-14/h2-4,9-10,14-15,24H,5-8H2,1H3,(H,20,21)
InChIKeyLWNMXIFUXIVYJQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.38
Rot. Bonds4

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

1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone (PubChem CID 58285444) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone
PubChem CID58285444
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cnc3sc(NC4CCC(O)CC4)nn23)c1
InChIInChI=1S/C18H20N4O2S/c1-11(23)12-3-2-4-13(9-12)16-10-19-18-22(16)21-17(25-18)20-14-5-7-15(24)8-6-14/h2-4,9-10,14-15,24H,5-8H2,1H3,(H,20,21)
InChIKeyLWNMXIFUXIVYJQ-UHFFFAOYSA-N
XLogP3.38
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone (CID 58285444) is 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone is CC(=O)c1cccc(-c2cnc3sc(NC4CCC(O)CC4)nn23)c1.
What is the InChIKey of 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
The InChIKey is LWNMXIFUXIVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11(23)12-3-2-4-13(9-12)16-10-19-18-22(16)21-17(25-18)20-14-5-7-15(24)8-6-14/h2-4,9-10,14-15,24H,5-8H2,1H3,(H,20,21).
What are the key properties of 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone?
1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-hydroxycyclohexyl)amino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 58285444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).