[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate

C23H25N5O4S — CID 24657765

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCCN(C(=O)COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C23H25N5O4S/c1-2-28(23-26-17-5-3-4-6-18(17)33-23)20(29)14-32-22(31)15-9-11-27(12-10-15)19-8-7-16(13-25-19)21(24)30/h3-8,13,15H,2,9-12,14H2,1H3,(H2,24,30)
InChIKeyLJCKNFWQMXLNSB-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.60
Rot. Bonds7

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 24657765) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
PubChem CID24657765
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCCN(C(=O)COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)c1nc2ccccc2s1
InChIInChI=1S/C23H25N5O4S/c1-2-28(23-26-17-5-3-4-6-18(17)33-23)20(29)14-32-22(31)15-9-11-27(12-10-15)19-8-7-16(13-25-19)21(24)30/h3-8,13,15H,2,9-12,14H2,1H3,(H2,24,30)
InChIKeyLJCKNFWQMXLNSB-UHFFFAOYSA-N
XLogP2.60
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate (CID 24657765) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate is CCN(C(=O)COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is LJCKNFWQMXLNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-2-28(23-26-17-5-3-4-6-18(17)33-23)20(29)14-32-22(31)15-9-11-27(12-10-15)19-8-7-16(13-25-19)21(24)30/h3-8,13,15H,2,9-12,14H2,1H3,(H2,24,30).
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 24657765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).