4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C18H18FN3S — CID 174497998

IUPAC4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccccc1CN1CCN(c2cccc3scnc23)CC1
InChIInChI=1S/C18H18FN3S/c19-15-5-2-1-4-14(15)12-21-8-10-22(11-9-21)16-6-3-7-17-18(16)20-13-23-17/h1-7,13H,8-12H2
InChIKeyNEIRIFAMWFYLRK-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 174497998) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID174497998
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESFc1ccccc1CN1CCN(c2cccc3scnc23)CC1
InChIInChI=1S/C18H18FN3S/c19-15-5-2-1-4-14(15)12-21-8-10-22(11-9-21)16-6-3-7-17-18(16)20-13-23-17/h1-7,13H,8-12H2
InChIKeyNEIRIFAMWFYLRK-UHFFFAOYSA-N
XLogP3.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 174497998) is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is Fc1ccccc1CN1CCN(c2cccc3scnc23)CC1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NEIRIFAMWFYLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c19-15-5-2-1-4-14(15)12-21-8-10-22(11-9-21)16-6-3-7-17-18(16)20-13-23-17/h1-7,13H,8-12H2.
What are the key properties of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 327.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174497998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).