2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole

C18H25FN4S — CID 170068718

IUPAC2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCCC(C)c1nnc(C(c2ccc(F)cc2)N2CCNC(C)C2)s1
InChIInChI=1S/C18H25FN4S/c1-4-12(2)17-21-22-18(24-17)16(14-5-7-15(19)8-6-14)23-10-9-20-13(3)11-23/h5-8,12-13,16,20H,4,9-11H2,1-3H3
InChIKeyUQOWCOHQVPQMMW-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.57
Rot. Bonds5

About 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole

2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 170068718) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID170068718
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCCC(C)c1nnc(C(c2ccc(F)cc2)N2CCNC(C)C2)s1
InChIInChI=1S/C18H25FN4S/c1-4-12(2)17-21-22-18(24-17)16(14-5-7-15(19)8-6-14)23-10-9-20-13(3)11-23/h5-8,12-13,16,20H,4,9-11H2,1-3H3
InChIKeyUQOWCOHQVPQMMW-UHFFFAOYSA-N
XLogP3.57
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole (CID 170068718) is 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole is CCC(C)c1nnc(C(c2ccc(F)cc2)N2CCNC(C)C2)s1.
What is the InChIKey of 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is UQOWCOHQVPQMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-4-12(2)17-21-22-18(24-17)16(14-5-7-15(19)8-6-14)23-10-9-20-13(3)11-23/h5-8,12-13,16,20H,4,9-11H2,1-3H3.
What are the key properties of 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 348.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 170068718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).