1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone

C20H19BrN2O2S — CID 42907224

IUPAC1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19BrN2O2S/c21-15-7-9-16(10-8-15)25-13-19(24)23-11-3-4-14(12-23)20-22-17-5-1-2-6-18(17)26-20/h1-2,5-10,14H,3-4,11-13H2
InChIKeyHPSSIJPCAPHJNH-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.84
Rot. Bonds4

About 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone

1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone (PubChem CID 42907224) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
PubChem CID42907224
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19BrN2O2S/c21-15-7-9-16(10-8-15)25-13-19(24)23-11-3-4-14(12-23)20-22-17-5-1-2-6-18(17)26-20/h1-2,5-10,14H,3-4,11-13H2
InChIKeyHPSSIJPCAPHJNH-UHFFFAOYSA-N
XLogP4.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8695049
[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 16575693
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone (CID 42907224) is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone is O=C(COc1ccc(Br)cc1)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone?
The InChIKey is HPSSIJPCAPHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c21-15-7-9-16(10-8-15)25-13-19(24)23-11-3-4-14(12-23)20-22-17-5-1-2-6-18(17)26-20/h1-2,5-10,14H,3-4,11-13H2.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone?
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone has a molecular weight of 431.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 42907224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).