1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione

C17H20N2O2S — CID 9235219

IUPAC1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H20N2O2S/c1-12(20)8-9-16(21)19-10-4-5-13(11-19)17-18-14-6-2-3-7-15(14)22-17/h2-3,6-7,13H,4-5,8-11H2,1H3/t13-/m1/s1
InChIKeyOHBYKSVIVQUHPX-CYBMUJFWSA-N
MW316.43 g/mol
LogP3.37
Rot. Bonds4

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione (PubChem CID 9235219) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
PubChem CID9235219
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H20N2O2S/c1-12(20)8-9-16(21)19-10-4-5-13(11-19)17-18-14-6-2-3-7-15(14)22-17/h2-3,6-7,13H,4-5,8-11H2,1H3/t13-/m1/s1
InChIKeyOHBYKSVIVQUHPX-CYBMUJFWSA-N
XLogP3.37
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
[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]-3-(4-methylphenoxy)propan-1-one
CID 9232648
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
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
N-[(1S)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 26755539
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910799

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione (CID 9235219) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione?
The InChIKey is OHBYKSVIVQUHPX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12(20)8-9-16(21)19-10-4-5-13(11-19)17-18-14-6-2-3-7-15(14)22-17/h2-3,6-7,13H,4-5,8-11H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione?
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione has a molecular weight of 316.43 g/mol, XLogP of 3.37, 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]pentane-1,4-dione is sourced from PubChem (CID 9235219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).