2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C22H24FN3OS — CID 2437148

IUPAC2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CN(c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H24FN3OS/c1-15-6-5-7-16(2)26(15)21(27)14-25(18-12-10-17(23)11-13-18)22-24-19-8-3-4-9-20(19)28-22/h3-4,8-13,15-16H,5-7,14H2,1-2H3/t15-,16+
InChIKeyKDQIJQSTAIKSFI-IYBDPMFKSA-N
MW397.52 g/mol
LogP5.36
Rot. Bonds4

About 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 2437148) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID2437148
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CN(c1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H24FN3OS/c1-15-6-5-7-16(2)26(15)21(27)14-25(18-12-10-17(23)11-13-18)22-24-19-8-3-4-9-20(19)28-22/h3-4,8-13,15-16H,5-7,14H2,1-2H3/t15-,16+
InChIKeyKDQIJQSTAIKSFI-IYBDPMFKSA-N
XLogP5.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2437150
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide
CID 98387178
2-[1,3-benzothiazol-2-yl(cyclopentyl)amino]acetic acid
CID 60838670
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 6487734
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylpiperidin-1-yl)acetamide
CID 78815678
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112778383
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 5061561
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14576004

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 2437148) is 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CN(c1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is KDQIJQSTAIKSFI-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-15-6-5-7-16(2)26(15)21(27)14-25(18-12-10-17(23)11-13-18)22-24-19-8-3-4-9-20(19)28-22/h3-4,8-13,15-16H,5-7,14H2,1-2H3/t15-,16+.
What are the key properties of 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1,3-benzothiazol-2-yl)-4-fluoroanilino]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2437148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).