4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C31H32F3N5OS — CID 42797970

About 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42797970) has the molecular formula C31H32F3N5OS and a molecular weight of 579.69 g/mol. Its IUPAC name is 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 42797970
• Molecular Formula: C31H32F3N5OS
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.23
• IUPAC Name: 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: CC1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(C(=O)Nc5ccccc5C(F)(F)F)CC4)c23)C1
• InChI: InChI=1S/C31H32F3N5OS/c1-20-11-13-22-25(19-20)41-29-27(22)28(36-26(37-29)14-12-21-7-3-2-4-8-21)38-15-17-39(18-16-38)30(40)35-24-10-6-5-9-23(24)31(32,33)34/h2-10,20H,11-19H2,1H3,(H,35,40)
• InChIKey: GIIJMFDWRSABQA-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42797970) is 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(C(=O)Nc5ccccc5C(F)(F)F)CC4)c23)C1.

What is the InChIKey of 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is GIIJMFDWRSABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5OS/c1-20-11-13-22-25(19-20)41-29-27(22)28(36-26(37-29)14-12-21-7-3-2-4-8-21)38-15-17-39(18-16-38)30(40)35-24-10-6-5-9-23(24)31(32,33)34/h2-10,20H,11-19H2,1H3,(H,35,40).

What are the key properties of 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42797970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).