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

C17H22N2OS — CID 16857461

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)21-15/h4-7,12H,8-11H2,1-3H3
InChIKeySHAHWTZPMDYIAQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.05
Rot. Bonds1

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

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 16857461) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID16857461
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)21-15/h4-7,12H,8-11H2,1-3H3
InChIKeySHAHWTZPMDYIAQ-UHFFFAOYSA-N
XLogP4.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 9429290
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
CID 16857544
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
[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]-thiophen-3-ylmethanone
CID 27782572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 16857461) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SHAHWTZPMDYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)21-15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 302.44 g/mol, XLogP of 4.05, 1 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 16857461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).