4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide

About 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide

4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide (PubChem CID 50825416) has the molecular formula C22H30FN7O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name	4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
PubChem CID	50825416
Molecular Formula	C22H30FN7O2S
Molecular Weight	475.59 g/mol
Exact Mass	475.22
IUPAC Name	4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILES	COCCNC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChI	InChI=1S/C22H30FN7O2S/c1-22(2,3)26-18-17(15-6-5-7-16(23)14-15)25-20-30(18)27-21(33-20)29-11-9-28(10-12-29)19(31)24-8-13-32-4/h5-7,14,26H,8-13H2,1-4H3,(H,24,31)
InChIKey	QTSJFQAEMNNAOC-UHFFFAOYSA-N
XLogP	3.29
TPSA	87.03 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?

The IUPAC name of 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide (CID 50825416) is 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide is COCCNC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1.

What is the InChIKey of 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?

The InChIKey is QTSJFQAEMNNAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O2S/c1-22(2,3)26-18-17(15-6-5-7-16(23)14-15)25-20-30(18)27-21(33-20)29-11-9-28(10-12-29)19(31)24-8-13-32-4/h5-7,14,26H,8-13H2,1-4H3,(H,24,31).

What are the key properties of 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?

4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 50825416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).