2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone

C16H20FN3OS — CID 90605732

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN(C)c1nc2c(F)cccc2s1
InChIInChI=1S/C16H20FN3OS/c1-11-6-3-4-9-20(11)14(21)10-19(2)16-18-15-12(17)7-5-8-13(15)22-16/h5,7-8,11H,3-4,6,9-10H2,1-2H3
InChIKeyPTNOUTNFWWQSGL-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.27
Rot. Bonds3

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 90605732) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID90605732
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CN(C)c1nc2c(F)cccc2s1
InChIInChI=1S/C16H20FN3OS/c1-11-6-3-4-9-20(11)14(21)10-19(2)16-18-15-12(17)7-5-8-13(15)22-16/h5,7-8,11H,3-4,6,9-10H2,1-2H3
InChIKeyPTNOUTNFWWQSGL-UHFFFAOYSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
CID 90605738
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-methoxy-N-methylacetamide
CID 90605927
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
CID 90605895
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 90605772
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90605880
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959811
2-[(3-fluorophenyl)methyl-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 86908473
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
2-(2-fluoro-6-methoxyphenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 99634908

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone (CID 90605732) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CN(C)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is PTNOUTNFWWQSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-11-6-3-4-9-20(11)14(21)10-19(2)16-18-15-12(17)7-5-8-13(15)22-16/h5,7-8,11H,3-4,6,9-10H2,1-2H3.
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 321.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 90605732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).