N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C26H26N4O2S2 — CID 134151813

About N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134151813) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 134151813
• Molecular Formula: C26H26N4O2S2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: CSCCC(CO)NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C26H26N4O2S2/c1-33-15-13-19(17-31)28-26(32)22-7-2-3-8-25(22)34-20-10-11-21-23(29-30-24(21)16-20)12-9-18-6-4-5-14-27-18/h2-12,14,16,19,31H,13,15,17H2,1H3,(H,28,32)(H,29,30)/b12-9+
• InChIKey: FDKHPNJUPRFPAQ-FMIVXFBMSA-N
• XLogP: 5.12
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134151813) is N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CSCCC(CO)NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.

What is the InChIKey of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is FDKHPNJUPRFPAQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-33-15-13-19(17-31)28-26(32)22-7-2-3-8-25(22)34-20-10-11-21-23(29-30-24(21)16-20)12-9-18-6-4-5-14-27-18/h2-12,14,16,19,31H,13,15,17H2,1H3,(H,28,32)(H,29,30)/b12-9+.

What are the key properties of N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 490.65 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134151813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).