About 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212649) has the molecular formula C28H24F4N6O3S
and a molecular weight of 600.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
|---|
| PubChem CID | 46212649 |
|---|
| Molecular Formula | C28H24F4N6O3S |
|---|
| Molecular Weight | 600.60 g/mol |
|---|
| Exact Mass | 600.16 |
|---|
| IUPAC Name | 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
|---|
| SMILES | O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(SCc2ccccc2)nc1C(F)(F)F |
|---|
| InChI | InChI=1S/C28H24F4N6O3S/c29-20-8-4-5-9-21(20)35-26(40)38-14-12-37(13-15-38)22-11-10-19(16-33-22)34-25(39)23-24(28(30,31)32)36-27(41-23)42-17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,34,39)(H,35,40) |
|---|
| InChIKey | GUOGKEDIWOFNGQ-UHFFFAOYSA-N |
|---|
| XLogP | 6.13 |
|---|
| TPSA | 103.60 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 600.60 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide 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 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212649) is 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(SCc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is GUOGKEDIWOFNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O3S/c29-20-8-4-5-9-21(20)35-26(40)38-14-12-37(13-15-38)22-11-10-19(16-33-22)34-25(39)23-24(28(30,31)32)36-27(41-23)42-17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,34,39)(H,35,40).
What are the key properties of 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 600.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).