1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone

C20H19ClN2O2S — CID 9013099

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19ClN2O2S/c21-15-6-3-7-16(11-15)25-13-19(24)23-10-4-5-14(12-23)20-22-17-8-1-2-9-18(17)26-20/h1-3,6-9,11,14H,4-5,10,12-13H2/t14-/m1/s1
InChIKeyLVMWNQVQOQPWPO-CQSZACIVSA-N
MW386.90 g/mol
LogP4.73
Rot. Bonds4

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone (PubChem CID 9013099) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
PubChem CID9013099
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H19ClN2O2S/c21-15-6-3-7-16(11-15)25-13-19(24)23-10-4-5-14(12-23)20-22-17-8-1-2-9-18(17)26-20/h1-3,6-9,11,14H,4-5,10,12-13H2/t14-/m1/s1
InChIKeyLVMWNQVQOQPWPO-CQSZACIVSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.73
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-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
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]-2-methylsulfanylethanone
CID 9233059
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
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] 3,4-difluorobenzoate
CID 9490776
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 9232648
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
[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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone (CID 9013099) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone is O=C(COc1cccc(Cl)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The InChIKey is LVMWNQVQOQPWPO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-15-6-3-7-16(11-15)25-13-19(24)23-10-4-5-14(12-23)20-22-17-8-1-2-9-18(17)26-20/h1-3,6-9,11,14H,4-5,10,12-13H2/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone has a molecular weight of 386.90 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone is sourced from PubChem (CID 9013099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).