2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol

C21H23F2N3OS — CID 45209274

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2nc3ccccc3s2)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3OS/c22-17-6-5-15(11-18(17)23)12-26-9-8-25(13-16(26)7-10-27)14-21-24-19-3-1-2-4-20(19)28-21/h1-6,11,16,27H,7-10,12-14H2
InChIKeyASAYGHNWFSTXTA-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.64
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol

2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45209274) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45209274
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2nc3ccccc3s2)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3OS/c22-17-6-5-15(11-18(17)23)12-26-9-8-25(13-16(26)7-10-27)14-21-24-19-3-1-2-4-20(19)28-21/h1-6,11,16,27H,7-10,12-14H2
InChIKeyASAYGHNWFSTXTA-UHFFFAOYSA-N
XLogP3.64
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol (CID 45209274) is 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is OCCC1CN(Cc2nc3ccccc3s2)CCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is ASAYGHNWFSTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c22-17-6-5-15(11-18(17)23)12-26-9-8-25(13-16(26)7-10-27)14-21-24-19-3-1-2-4-20(19)28-21/h1-6,11,16,27H,7-10,12-14H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 403.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45209274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).