N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C21H27FN6S — CID 50829803

IUPACN-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESC=CCN1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C21H27FN6S/c1-5-9-26-10-12-27(13-11-26)20-25-28-18(24-21(2,3)4)17(23-19(28)29-20)15-7-6-8-16(22)14-15/h5-8,14,24H,1,9-13H2,2-4H3
InChIKeyPEQWPROQFWEITM-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.12
Rot. Bonds5

About N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50829803) has the molecular formula C21H27FN6S and a molecular weight of 414.55 g/mol. Its IUPAC name is N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50829803
Molecular FormulaC21H27FN6S
Molecular Weight414.55 g/mol
Exact Mass414.20
IUPAC NameN-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESC=CCN1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C21H27FN6S/c1-5-9-26-10-12-27(13-11-26)20-25-28-18(24-21(2,3)4)17(23-19(28)29-20)15-7-6-8-16(22)14-15/h5-8,14,24H,1,9-13H2,2-4H3
InChIKeyPEQWPROQFWEITM-UHFFFAOYSA-N
XLogP4.12
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50829803) is N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is C=CCN1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1.
What is the InChIKey of N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is PEQWPROQFWEITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6S/c1-5-9-26-10-12-27(13-11-26)20-25-28-18(24-21(2,3)4)17(23-19(28)29-20)15-7-6-8-16(22)14-15/h5-8,14,24H,1,9-13H2,2-4H3.
What are the key properties of N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 414.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50829803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).