[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

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

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Related Compounds

Jnj-26993135
CID 11245596
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
N-{1-[4-(Benzothiazol-2-yloxy)-benzyl]-piperidin-4-yl}-2-hydroxy-acetamide
CID 11200344
1-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
CID 11223519
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidine-4-carboxamide
CID 11291973
3-(1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 11315811
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidine-4-carboxamide
CID 24901584
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-amine
CID 24901585
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901586
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901587

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).