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

C19H20FN3S — CID 112769518

IUPAC2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESFc1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H20FN3S/c20-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-19-21-17-6-1-2-7-18(17)24-19/h1-7,12H,8-11,13-14H2
InChIKeyWMHAUMYOGSCKEJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.75
Rot. Bonds4

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

2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 112769518) has the molecular formula C19H20FN3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
PubChem CID112769518
Molecular FormulaC19H20FN3S
Molecular Weight341.45 g/mol
Exact Mass341.14
IUPAC Name2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
SMILESFc1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C19H20FN3S/c20-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-19-21-17-6-1-2-7-18(17)24-19/h1-7,12H,8-11,13-14H2
InChIKeyWMHAUMYOGSCKEJ-UHFFFAOYSA-N
XLogP3.75
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 8711855
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide
CID 8696465
5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-phenylpyrimidine
CID 56909083
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 127265450
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole (CID 112769518) is 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is Fc1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is WMHAUMYOGSCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S/c20-16-5-3-4-15(12-16)13-22-8-10-23(11-9-22)14-19-21-17-6-1-2-7-18(17)24-19/h1-7,12H,8-11,13-14H2.
What are the key properties of 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole?
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 341.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 112769518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).