methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate

C17H20N2O3S — CID 2516173

IUPACmethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H20N2O3S/c1-22-17(21)12-8-10-19(11-9-12)16(20)7-6-15-18-13-4-2-3-5-14(13)23-15/h2-5,12H,6-11H2,1H3
InChIKeyAFMVYESVGOGYFR-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.64
Rot. Bonds4

About methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate

methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate (PubChem CID 2516173) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
PubChem CID2516173
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Namemethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H20N2O3S/c1-22-17(21)12-8-10-19(11-9-12)16(20)7-6-15-18-13-4-2-3-5-14(13)23-15/h2-5,12H,6-11H2,1H3
InChIKeyAFMVYESVGOGYFR-UHFFFAOYSA-N
XLogP2.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91907681
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate (CID 2516173) is methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCc2nc3ccccc3s2)CC1.
What is the InChIKey of methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate?
The InChIKey is AFMVYESVGOGYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-17(21)12-8-10-19(11-9-12)16(20)7-6-15-18-13-4-2-3-5-14(13)23-15/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate?
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).