1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one

C16H19BrN2OS — CID 62854285

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19BrN2OS/c1-2-12(17)16(20)19-9-7-11(8-10-19)15-18-13-5-3-4-6-14(13)21-15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyPYKOKTGZSNUSLZ-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.18
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one (PubChem CID 62854285) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
PubChem CID62854285
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19BrN2OS/c1-2-12(17)16(20)19-9-7-11(8-10-19)15-18-13-5-3-4-6-14(13)21-15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyPYKOKTGZSNUSLZ-UHFFFAOYSA-N
XLogP4.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
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]-2,2-dimethylpropan-1-one
CID 16857461
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one (CID 62854285) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one is CCC(Br)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one?
The InChIKey is PYKOKTGZSNUSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-2-12(17)16(20)19-9-7-11(8-10-19)15-18-13-5-3-4-6-14(13)21-15/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one has a molecular weight of 367.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one is sourced from PubChem (CID 62854285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).