3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide

C20H18FN5OS — CID 58285735

IUPAC3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3sc(NCc4ccc(F)cc4)nn23)c1
InChIInChI=1S/C20H18FN5OS/c1-25(2)18(27)15-5-3-4-14(10-15)17-12-23-20-26(17)24-19(28-20)22-11-13-6-8-16(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,22,24)
InChIKeyPCOLIJAENUKLDO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.91
Rot. Bonds5

About 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide

3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide (PubChem CID 58285735) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide
PubChem CID58285735
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3sc(NCc4ccc(F)cc4)nn23)c1
InChIInChI=1S/C20H18FN5OS/c1-25(2)18(27)15-5-3-4-14(10-15)17-12-23-20-26(17)24-19(28-20)22-11-13-6-8-16(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,22,24)
InChIKeyPCOLIJAENUKLDO-UHFFFAOYSA-N
XLogP3.91
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide (CID 58285735) is 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cnc3sc(NCc4ccc(F)cc4)nn23)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide?
The InChIKey is PCOLIJAENUKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-25(2)18(27)15-5-3-4-14(10-15)17-12-23-20-26(17)24-19(28-20)22-11-13-6-8-16(21)9-7-13/h3-10,12H,11H2,1-2H3,(H,22,24).
What are the key properties of 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide?
3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylamino]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58285735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).