N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide

C14H17FN2OS — CID 91198392

IUPACN-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C14H17FN2OS/c1-8(2)6-13(18)16-9(3)14-17-11-5-4-10(15)7-12(11)19-14/h4-5,7-9H,6H2,1-3H3,(H,16,18)/t9-/m1/s1
InChIKeyCYJJNMYZLHHBDK-SECBINFHSA-N
MW280.37 g/mol
LogP3.66
Rot. Bonds4

About N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide

N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide (PubChem CID 91198392) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
PubChem CID91198392
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C14H17FN2OS/c1-8(2)6-13(18)16-9(3)14-17-11-5-4-10(15)7-12(11)19-14/h4-5,7-9H,6H2,1-3H3,(H,16,18)/t9-/m1/s1
InChIKeyCYJJNMYZLHHBDK-SECBINFHSA-N
XLogP3.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 73098567
2,2,2-trichloroethyl N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamate
CID 127025657
[(2S)-1-[[(1S)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid
CID 67136815
[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid
CID 66765757
1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
CID 51039137
propan-2-yl N-[2,3,4,4,4-pentadeuterio-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-1-oxo-3-(trideuteriomethyl)butan-2-yl]carbamate
CID 169434017
2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71582958
octadecanoic acid;propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121295163
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 9048734
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573069
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46970910

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide (CID 91198392) is N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide is CC(C)CC(=O)N[C@H](C)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
The InChIKey is CYJJNMYZLHHBDK-SECBINFHSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-8(2)6-13(18)16-9(3)14-17-11-5-4-10(15)7-12(11)19-14/h4-5,7-9H,6H2,1-3H3,(H,16,18)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide?
N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide has a molecular weight of 280.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 91198392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).