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

C23H30FN7O2S — CID 50825470

IUPAC4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C23H30FN7O2S/c1-33-15-10-25-21(32)29-11-13-30(14-12-29)23-28-31-20(26-18-4-2-3-5-18)19(27-22(31)34-23)16-6-8-17(24)9-7-16/h6-9,18,26H,2-5,10-15H2,1H3,(H,25,32)
InChIKeyIYIKDLUACQJEHM-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.43
Rot. Bonds7

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

4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide (PubChem CID 50825470) has the molecular formula C23H30FN7O2S and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
PubChem CID50825470
Molecular FormulaC23H30FN7O2S
Molecular Weight487.61 g/mol
Exact Mass487.22
IUPAC Name4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C23H30FN7O2S/c1-33-15-10-25-21(32)29-11-13-30(14-12-29)23-28-31-20(26-18-4-2-3-5-18)19(27-22(31)34-23)16-6-8-17(24)9-7-16/h6-9,18,26H,2-5,10-15H2,1H3,(H,25,32)
InChIKeyIYIKDLUACQJEHM-UHFFFAOYSA-N
XLogP3.43
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide (CID 50825470) is 4-[5-(cyclopentylamino)-6-(4-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-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide is COCCNC(=O)N1CCN(c2nn3c(NC4CCCC4)c(-c4ccc(F)cc4)nc3s2)CC1.
What is the InChIKey of 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
The InChIKey is IYIKDLUACQJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2S/c1-33-15-10-25-21(32)29-11-13-30(14-12-29)23-28-31-20(26-18-4-2-3-5-18)19(27-22(31)34-23)16-6-8-17(24)9-7-16/h6-9,18,26H,2-5,10-15H2,1H3,(H,25,32).
What are the key properties of 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide?
4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopentylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 50825470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).