N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C24H25F2N3O2S — CID 31155313

IUPACN-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H25F2N3O2S/c1-14(2)21(28-22(30)20-16(25)6-5-7-17(20)26)24(31)29-12-10-15(11-13-29)23-27-18-8-3-4-9-19(18)32-23/h3-9,14-15,21H,10-13H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKeyZTHMYFYDIPKJBU-NRFANRHFSA-N
MW457.55 g/mol
LogP4.74
Rot. Bonds5

About N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 31155313) has the molecular formula C24H25F2N3O2S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID31155313
Molecular FormulaC24H25F2N3O2S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC NameN-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H25F2N3O2S/c1-14(2)21(28-22(30)20-16(25)6-5-7-17(20)26)24(31)29-12-10-15(11-13-29)23-27-18-8-3-4-9-19(18)32-23/h3-9,14-15,21H,10-13H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKeyZTHMYFYDIPKJBU-NRFANRHFSA-N
XLogP4.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
2,6-difluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzamide
CID 24540039
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 24539671
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
CID 16857544
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 31155313) is N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is ZTHMYFYDIPKJBU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F2N3O2S/c1-14(2)21(28-22(30)20-16(25)6-5-7-17(20)26)24(31)29-12-10-15(11-13-29)23-27-18-8-3-4-9-19(18)32-23/h3-9,14-15,21H,10-13H2,1-2H3,(H,28,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 457.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 31155313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).