1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one

C17H21FN4OS — CID 120844575

IUPAC1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one
SMILESO=C1CNCCN1C1CCCN(Cc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C17H21FN4OS/c18-12-3-4-14-15(8-12)24-16(20-14)11-21-6-1-2-13(10-21)22-7-5-19-9-17(22)23/h3-4,8,13,19H,1-2,5-7,9-11H2
InChIKeyHHSDOZGEGFADMY-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.83
Rot. Bonds3

About 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one

1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one (PubChem CID 120844575) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one
PubChem CID120844575
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one
SMILESO=C1CNCCN1C1CCCN(Cc2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C17H21FN4OS/c18-12-3-4-14-15(8-12)24-16(20-14)11-21-6-1-2-13(10-21)22-7-5-19-9-17(22)23/h3-4,8,13,19H,1-2,5-7,9-11H2
InChIKeyHHSDOZGEGFADMY-UHFFFAOYSA-N
XLogP1.83
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844631
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798
1-[1-[(2-methylquinolin-6-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844613
6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120840187
6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120845803
N-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120843128
3-methyl-6-[[3-(2-oxopiperazin-1-yl)piperidin-1-yl]methyl]-1,3-benzothiazol-2-one;hydrochloride
CID 120844616
6-fluoro-2-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
CID 120839089
1-[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844531
1-[1-[[4-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-yl]piperazin-2-one
CID 120844579
6-fluoro-2-[(2-propylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 120843834
6-methoxy-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-benzothiazole;hydrochloride
CID 120968147

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one?
The IUPAC name of 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one (CID 120844575) is 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one.
What is the SMILES notation for 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one?
The canonical SMILES for 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one is O=C1CNCCN1C1CCCN(Cc2nc3ccc(F)cc3s2)C1.
What is the InChIKey of 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one?
The InChIKey is HHSDOZGEGFADMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-12-3-4-14-15(8-12)24-16(20-14)11-21-6-1-2-13(10-21)22-7-5-19-9-17(22)23/h3-4,8,13,19H,1-2,5-7,9-11H2.
What are the key properties of 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one?
1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one has a molecular weight of 348.45 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-3-yl]piperazin-2-one is sourced from PubChem (CID 120844575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).