[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C18H22N2O3S — CID 2380071

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC1CCN(C(=O)COC(=O)CCc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H22N2O3S/c1-13-8-10-20(11-9-13)17(21)12-23-18(22)7-6-16-19-14-4-2-3-5-15(14)24-16/h2-5,13H,6-12H2,1H3
InChIKeyRMOOBRAKZPDXQG-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.03
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2380071) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2380071
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC1CCN(C(=O)COC(=O)CCc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H22N2O3S/c1-13-8-10-20(11-9-13)17(21)12-23-18(22)7-6-16-19-14-4-2-3-5-15(14)24-16/h2-5,13H,6-12H2,1H3
InChIKeyRMOOBRAKZPDXQG-UHFFFAOYSA-N
XLogP3.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2380071) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CC1CCN(C(=O)COC(=O)CCc2nc3ccccc3s2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is RMOOBRAKZPDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-8-10-20(11-9-13)17(21)12-23-18(22)7-6-16-19-14-4-2-3-5-15(14)24-16/h2-5,13H,6-12H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 346.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2380071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).