3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide

C23H26N4OS — CID 72718483

About 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide

3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide (PubChem CID 72718483) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide
• PubChem CID: 72718483
• Molecular Formula: C23H26N4OS
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.18
• IUPAC Name: 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide
• SMILES: O=C(CCSc1ccccc1)NCCn1nc(-c2ccncc2)c2c1CCCC2
• InChI: InChI=1S/C23H26N4OS/c28-22(12-17-29-19-6-2-1-3-7-19)25-15-16-27-21-9-5-4-8-20(21)23(26-27)18-10-13-24-14-11-18/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15-17H2,(H,25,28)
• InChIKey: NHTDSAMBQPAEGY-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide?

The IUPAC name of 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide (CID 72718483) is 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide.

What is the SMILES notation for 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide?

The canonical SMILES for 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide is O=C(CCSc1ccccc1)NCCn1nc(-c2ccncc2)c2c1CCCC2.

What is the InChIKey of 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide?

The InChIKey is NHTDSAMBQPAEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-22(12-17-29-19-6-2-1-3-7-19)25-15-16-27-21-9-5-4-8-20(21)23(26-27)18-10-13-24-14-11-18/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15-17H2,(H,25,28).

What are the key properties of 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide?

3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide has a molecular weight of 406.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 72718483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).