N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide

C22H24FN3OS — CID 119778650

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1)C1CCCNC1
InChIInChI=1S/C22H24FN3OS/c1-14(15-5-4-10-24-13-15)11-21(27)25-18-9-8-16(23)12-17(18)22-26-19-6-2-3-7-20(19)28-22/h2-3,6-9,12,14-15,24H,4-5,10-11,13H2,1H3,(H,25,27)
InChIKeyWWWYZQFLVFSKGE-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.07
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide (PubChem CID 119778650) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide
PubChem CID119778650
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1)C1CCCNC1
InChIInChI=1S/C22H24FN3OS/c1-14(15-5-4-10-24-13-15)11-21(27)25-18-9-8-16(23)12-17(18)22-26-19-6-2-3-7-20(19)28-22/h2-3,6-9,12,14-15,24H,4-5,10-11,13H2,1H3,(H,25,27)
InChIKeyWWWYZQFLVFSKGE-UHFFFAOYSA-N
XLogP5.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-3-ylbutanamide
CID 119687328
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-3-piperidin-3-ylbutanamide
CID 119771660
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119778655
N-(2,4-difluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119673275
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide
CID 119938914
N-(3-fluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671066
3-piperidin-3-yl-N-(2-propan-2-yloxyphenyl)butanamide
CID 119714859
N-(6-methyl-1,3-benzothiazol-2-yl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119674536
N-(2-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670527
N-(2-chlorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670792
N-(3-fluoro-4-pyridinyl)-3-piperidin-3-ylbutanamide
CID 107594934
N-[(3-fluorophenyl)-phenylmethyl]-3-piperidin-3-ylbutanamide
CID 119815265

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide (CID 119778650) is N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide is CC(CC(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1)C1CCCNC1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide?
The InChIKey is WWWYZQFLVFSKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-14(15-5-4-10-24-13-15)11-21(27)25-18-9-8-16(23)12-17(18)22-26-19-6-2-3-7-20(19)28-22/h2-3,6-9,12,14-15,24H,4-5,10-11,13H2,1H3,(H,25,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide?
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide has a molecular weight of 397.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide is sourced from PubChem (CID 119778650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).