1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one

C21H28N2OS — CID 9235881

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H28N2OS/c24-20(13-12-16-7-2-1-3-8-16)23-14-6-9-17(15-23)21-22-18-10-4-5-11-19(18)25-21/h4-5,10-11,16-17H,1-3,6-9,12-15H2/t17-/m1/s1
InChIKeyFTIZJZJLBILTFZ-QGZVFWFLSA-N
MW356.54 g/mol
LogP5.36
Rot. Bonds4

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 9235881) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID9235881
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H28N2OS/c24-20(13-12-16-7-2-1-3-8-16)23-14-6-9-17(15-23)21-22-18-10-4-5-11-19(18)25-21/h4-5,10-11,16-17H,1-3,6-9,12-15H2/t17-/m1/s1
InChIKeyFTIZJZJLBILTFZ-QGZVFWFLSA-N
XLogP5.36
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
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]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 41117320
[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
CID 9224007
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-(4-methoxyphenoxy)ethanone
CID 8587379
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135622289

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one (CID 9235881) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one is O=C(CCC1CCCCC1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is FTIZJZJLBILTFZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2OS/c24-20(13-12-16-7-2-1-3-8-16)23-14-6-9-17(15-23)21-22-18-10-4-5-11-19(18)25-21/h4-5,10-11,16-17H,1-3,6-9,12-15H2/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 356.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 9235881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).