1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone

C17H22FN5OS — CID 71852852

IUPAC1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCN(C)c1nc(CN2CCN(C(=O)Cc3ccccc3F)CC2)ns1
InChIInChI=1S/C17H22FN5OS/c1-21(2)17-19-15(20-25-17)12-22-7-9-23(10-8-22)16(24)11-13-5-3-4-6-14(13)18/h3-6H,7-12H2,1-2H3
InChIKeyYCIGPGNBTYYUHF-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.63
Rot. Bonds5

About 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone

1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 71852852) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID71852852
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCN(C)c1nc(CN2CCN(C(=O)Cc3ccccc3F)CC2)ns1
InChIInChI=1S/C17H22FN5OS/c1-21(2)17-19-15(20-25-17)12-22-7-9-23(10-8-22)16(24)11-13-5-3-4-6-14(13)18/h3-6H,7-12H2,1-2H3
InChIKeyYCIGPGNBTYYUHF-UHFFFAOYSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone (CID 71852852) is 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone is CN(C)c1nc(CN2CCN(C(=O)Cc3ccccc3F)CC2)ns1.
What is the InChIKey of 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is YCIGPGNBTYYUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-21(2)17-19-15(20-25-17)12-22-7-9-23(10-8-22)16(24)11-13-5-3-4-6-14(13)18/h3-6H,7-12H2,1-2H3.
What are the key properties of 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 363.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 71852852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).