About methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate (PubChem CID 170088052) has the molecular formula C24H32ClN5O4S
and a molecular weight of 522.07 g/mol. Its IUPAC name is methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate.
Molecular Properties
| Compound Name | methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate |
|---|
| PubChem CID | 170088052 |
|---|
| Molecular Formula | C24H32ClN5O4S |
|---|
| Molecular Weight | 522.07 g/mol |
|---|
| Exact Mass | 521.19 |
|---|
| IUPAC Name | methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate |
|---|
| SMILES | COC(=O)c1cccc(Sc2ncc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)nc2N)c1Cl |
|---|
| InChI | InChI=1S/C24H32ClN5O4S/c1-23(2,3)34-22(32)28-14-24(4)9-11-30(12-10-24)17-13-27-20(19(26)29-17)35-16-8-6-7-15(18(16)25)21(31)33-5/h6-8,13H,9-12,14H2,1-5H3,(H2,26,29)(H,28,32) |
|---|
| InChIKey | ICHBXYUEUDHZCQ-UHFFFAOYSA-N |
|---|
| XLogP | 4.78 |
|---|
| TPSA | 119.67 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 522.07 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate 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 methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
The IUPAC name of methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate (CID 170088052) is methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate.
What is the SMILES notation for methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
The canonical SMILES for methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate is COC(=O)c1cccc(Sc2ncc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)nc2N)c1Cl.
What is the InChIKey of methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
The InChIKey is ICHBXYUEUDHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O4S/c1-23(2,3)34-22(32)28-14-24(4)9-11-30(12-10-24)17-13-27-20(19(26)29-17)35-16-8-6-7-15(18(16)25)21(31)33-5/h6-8,13H,9-12,14H2,1-5H3,(H2,26,29)(H,28,32).
What are the key properties of methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate has a molecular weight of 522.07 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate is sourced from PubChem (CID 170088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).