[2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate

C23H25N3O4S — CID 24901592

IUPAC[2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-16(27)29-15-22(28)24-18-10-12-26(13-11-18)14-17-6-8-19(9-7-17)30-23-25-20-4-2-3-5-21(20)31-23/h2-9,18H,10-15H2,1H3,(H,24,28)
InChIKeyGACNDIIZOZQWCU-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.73
Rot. Bonds7

About [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate

[2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate (PubChem CID 24901592) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate
PubChem CID24901592
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-16(27)29-15-22(28)24-18-10-12-26(13-11-18)14-17-6-8-19(9-7-17)30-23-25-20-4-2-3-5-21(20)31-23/h2-9,18H,10-15H2,1H3,(H,24,28)
InChIKeyGACNDIIZOZQWCU-UHFFFAOYSA-N
XLogP3.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate (CID 24901592) is [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate?
The InChIKey is GACNDIIZOZQWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16(27)29-15-22(28)24-18-10-12-26(13-11-18)14-17-6-8-19(9-7-17)30-23-25-20-4-2-3-5-21(20)31-23/h2-9,18H,10-15H2,1H3,(H,24,28).
What are the key properties of [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate?
[2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate has a molecular weight of 439.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 24901592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).