3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole

C16H21FN4O2S2 — CID 4517657

IUPAC3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCC(C)S(=O)(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C16H21FN4O2S2/c1-12(2)25(22,23)21-9-7-20(8-10-21)16-18-15(19-24-16)11-13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyPGNVXQIOPVVBGS-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.13
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole (PubChem CID 4517657) has the molecular formula C16H21FN4O2S2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
PubChem CID4517657
Molecular FormulaC16H21FN4O2S2
Molecular Weight384.50 g/mol
Exact Mass384.11
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCC(C)S(=O)(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C16H21FN4O2S2/c1-12(2)25(22,23)21-9-7-20(8-10-21)16-18-15(19-24-16)11-13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyPGNVXQIOPVVBGS-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole (CID 4517657) is 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole is CC(C)S(=O)(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The InChIKey is PGNVXQIOPVVBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S2/c1-12(2)25(22,23)21-9-7-20(8-10-21)16-18-15(19-24-16)11-13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole has a molecular weight of 384.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 4517657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).