1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone

C17H20N2OS — CID 144766374

IUPAC1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
SMILESC/C=C/C[C@@H]1CCCN(C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C17H20N2OS/c1-2-3-7-13-8-6-11-19(12-13)17(20)16-18-14-9-4-5-10-15(14)21-16/h2-5,9-10,13H,6-8,11-12H2,1H3/b3-2+/t13-/m1/s1
InChIKeyQCNXQSMTPJCYER-YWVDXFKGSA-N
MW300.43 g/mol
LogP4.11
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone

1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone (PubChem CID 144766374) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
PubChem CID144766374
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
SMILESC/C=C/C[C@@H]1CCCN(C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C17H20N2OS/c1-2-3-7-13-8-6-11-19(12-13)17(20)16-18-14-9-4-5-10-15(14)21-16/h2-5,9-10,13H,6-8,11-12H2,1H3/b3-2+/t13-/m1/s1
InChIKeyQCNXQSMTPJCYER-YWVDXFKGSA-N
XLogP4.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
1,3-benzothiazol-2-yl-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 99992275
N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210339
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
1,3-benzothiazol-2-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone
CID 91627678
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 131702861
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267539

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone (CID 144766374) is 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone is C/C=C/C[C@@H]1CCCN(C(=O)c2nc3ccccc3s2)C1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone?
The InChIKey is QCNXQSMTPJCYER-YWVDXFKGSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-3-7-13-8-6-11-19(12-13)17(20)16-18-14-9-4-5-10-15(14)21-16/h2-5,9-10,13H,6-8,11-12H2,1H3/b3-2+/t13-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone has a molecular weight of 300.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144766374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).