2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone

C17H21FN4O3S3 — CID 91959153

IUPAC2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)CSc2nsnc2-c2cccc(F)c2)CC1
InChIInChI=1S/C17H21FN4O3S3/c1-2-10-28(24,25)22-8-6-21(7-9-22)15(23)12-26-17-16(19-27-20-17)13-4-3-5-14(18)11-13/h3-5,11H,2,6-10,12H2,1H3
InChIKeyRBFXNIGJKHXHRV-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.32
Rot. Bonds7

About 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone

2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 91959153) has the molecular formula C17H21FN4O3S3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID91959153
Molecular FormulaC17H21FN4O3S3
Molecular Weight444.58 g/mol
Exact Mass444.08
IUPAC Name2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)CSc2nsnc2-c2cccc(F)c2)CC1
InChIInChI=1S/C17H21FN4O3S3/c1-2-10-28(24,25)22-8-6-21(7-9-22)15(23)12-26-17-16(19-27-20-17)13-4-3-5-14(18)11-13/h3-5,11H,2,6-10,12H2,1H3
InChIKeyRBFXNIGJKHXHRV-UHFFFAOYSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 91959153) is 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(C(=O)CSc2nsnc2-c2cccc(F)c2)CC1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is RBFXNIGJKHXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S3/c1-2-10-28(24,25)22-8-6-21(7-9-22)15(23)12-26-17-16(19-27-20-17)13-4-3-5-14(18)11-13/h3-5,11H,2,6-10,12H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 444.58 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-1,2,5-thiadiazol-3-yl]sulfanyl]-1-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 91959153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).