About 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 152800337) has the molecular formula C34H35N5O3S
and a molecular weight of 593.75 g/mol. Its IUPAC name is 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile |
|---|
| PubChem CID | 152800337 |
|---|
| Molecular Formula | C34H35N5O3S |
|---|
| Molecular Weight | 593.75 g/mol |
|---|
| Exact Mass | 593.25 |
|---|
| IUPAC Name | 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile |
|---|
| SMILES | Cc1nc2cc(OC3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)ccc2s1 |
|---|
| InChI | InChI=1S/C34H35N5O3S/c1-23-37-31-19-29(7-9-33(31)43-23)42-28-12-16-39(17-13-28)34(41)30-8-6-27(21-36-30)32(40)18-24-10-14-38(15-11-24)22-26-4-2-25(20-35)3-5-26/h2-9,19,21,24,28H,10-18,22H2,1H3 |
|---|
| InChIKey | SNGHIZUBHPACAC-UHFFFAOYSA-N |
|---|
| XLogP | 6.04 |
|---|
| TPSA | 99.42 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 593.75 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 152800337) is 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is Cc1nc2cc(OC3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)ccc2s1.
What is the InChIKey of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is SNGHIZUBHPACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3S/c1-23-37-31-19-29(7-9-33(31)43-23)42-28-12-16-39(17-13-28)34(41)30-8-6-27(21-36-30)32(40)18-24-10-14-38(15-11-24)22-26-4-2-25(20-35)3-5-26/h2-9,19,21,24,28H,10-18,22H2,1H3.
What are the key properties of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 593.75 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 152800337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).