2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine

C20H22F2N4S — CID 174442439

IUPAC2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine
SMILESNC(Cc1nc2ccc(F)cc2s1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N4S/c21-15-3-1-14(2-4-15)13-25-7-9-26(10-8-25)19(23)12-20-24-17-6-5-16(22)11-18(17)27-20/h1-6,11,19H,7-10,12-13,23H2
InChIKeyNNCRFDAQBVSGFH-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.22
Rot. Bonds5

About 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine

2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine (PubChem CID 174442439) has the molecular formula C20H22F2N4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine
PubChem CID174442439
Molecular FormulaC20H22F2N4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine
SMILESNC(Cc1nc2ccc(F)cc2s1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N4S/c21-15-3-1-14(2-4-15)13-25-7-9-26(10-8-25)19(23)12-20-24-17-6-5-16(22)11-18(17)27-20/h1-6,11,19H,7-10,12-13,23H2
InChIKeyNNCRFDAQBVSGFH-UHFFFAOYSA-N
XLogP3.22
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine (CID 174442439) is 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine is NC(Cc1nc2ccc(F)cc2s1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine?
The InChIKey is NNCRFDAQBVSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4S/c21-15-3-1-14(2-4-15)13-25-7-9-26(10-8-25)19(23)12-20-24-17-6-5-16(22)11-18(17)27-20/h1-6,11,19H,7-10,12-13,23H2.
What are the key properties of 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine?
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine has a molecular weight of 388.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 174442439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).