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

C18H22N2O3S — CID 4315591

IUPACethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H22N2O3S/c1-2-23-18(22)13-6-5-11-20(12-13)17(21)10-9-16-19-14-7-3-4-8-15(14)24-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyUMNUNQBFHWVRCC-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.03
Rot. Bonds5

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

ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 4315591) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate
PubChem CID4315591
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nc3ccccc3s2)C1
InChIInChI=1S/C18H22N2O3S/c1-2-23-18(22)13-6-5-11-20(12-13)17(21)10-9-16-19-14-7-3-4-8-15(14)24-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyUMNUNQBFHWVRCC-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 ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate (CID 4315591) is ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCc2nc3ccccc3s2)C1.
What is the InChIKey of ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is UMNUNQBFHWVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-18(22)13-6-5-11-20(12-13)17(21)10-9-16-19-14-7-3-4-8-15(14)24-16/h3-4,7-8,13H,2,5-6,9-12H2,1H3.
What are the key properties of ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate 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 ethyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 4315591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).