2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol

C20H23FN4OS — CID 45244958

IUPAC2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2ccc3nsnc3c2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN4OS/c21-17-4-1-15(2-5-17)13-25-9-8-24(14-18(25)7-10-26)12-16-3-6-19-20(11-16)23-27-22-19/h1-6,11,18,26H,7-10,12-14H2
InChIKeyPTIUGRKZDFLXNX-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.90
Rot. Bonds6

About 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45244958) has the molecular formula C20H23FN4OS and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45244958
Molecular FormulaC20H23FN4OS
Molecular Weight386.50 g/mol
Exact Mass386.16
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2ccc3nsnc3c2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN4OS/c21-17-4-1-15(2-5-17)13-25-9-8-24(14-18(25)7-10-26)12-16-3-6-19-20(11-16)23-27-22-19/h1-6,11,18,26H,7-10,12-14H2
InChIKeyPTIUGRKZDFLXNX-UHFFFAOYSA-N
XLogP2.90
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 45244958) is 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol is OCCC1CN(Cc2ccc3nsnc3c2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is PTIUGRKZDFLXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS/c21-17-4-1-15(2-5-17)13-25-9-8-24(14-18(25)7-10-26)12-16-3-6-19-20(11-16)23-27-22-19/h1-6,11,18,26H,7-10,12-14H2.
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 386.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45244958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).