6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C20H27FN6S — CID 60500505

IUPAC6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCC(C)C(CNc1nn2cc(-c3ccc(F)cc3)nc2s1)N1CCN(C)CC1
InChIInChI=1S/C20H27FN6S/c1-14(2)18(26-10-8-25(3)9-11-26)12-22-19-24-27-13-17(23-20(27)28-19)15-4-6-16(21)7-5-15/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,24)
InChIKeyINHDSLCAHBUUSW-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.28
Rot. Bonds6

About 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 60500505) has the molecular formula C20H27FN6S and a molecular weight of 402.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID60500505
Molecular FormulaC20H27FN6S
Molecular Weight402.54 g/mol
Exact Mass402.20
IUPAC Name6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCC(C)C(CNc1nn2cc(-c3ccc(F)cc3)nc2s1)N1CCN(C)CC1
InChIInChI=1S/C20H27FN6S/c1-14(2)18(26-10-8-25(3)9-11-26)12-22-19-24-27-13-17(23-20(27)28-19)15-4-6-16(21)7-5-15/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,24)
InChIKeyINHDSLCAHBUUSW-UHFFFAOYSA-N
XLogP3.28
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 60500505) is 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is CC(C)C(CNc1nn2cc(-c3ccc(F)cc3)nc2s1)N1CCN(C)CC1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is INHDSLCAHBUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6S/c1-14(2)18(26-10-8-25(3)9-11-26)12-22-19-24-27-13-17(23-20(27)28-19)15-4-6-16(21)7-5-15/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,24).
What are the key properties of 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 402.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 60500505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).