[5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone

C25H27F2N5OS3 — CID 176938285

About [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone

[5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone (PubChem CID 176938285) has the molecular formula C25H27F2N5OS3 and a molecular weight of 547.72 g/mol. Its IUPAC name is [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone.

Molecular Properties

• Compound Name: [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
• PubChem CID: 176938285
• Molecular Formula: C25H27F2N5OS3
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.13
• IUPAC Name: [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
• SMILES: CSN(C)c1ccccc1C(=O)N1CCc2cc(SN3CCN(c4nc(C(F)F)cs4)CC3)ccc21
• InChI: InChI=1S/C25H27F2N5OS3/c1-29(34-2)22-6-4-3-5-19(22)24(33)32-10-9-17-15-18(7-8-21(17)32)36-31-13-11-30(12-14-31)25-28-20(16-35-25)23(26)27/h3-8,15-16,23H,9-14H2,1-2H3
• InChIKey: LGAXNRLUJVRPHT-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 42.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?

The IUPAC name of [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone (CID 176938285) is [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone.

What is the SMILES notation for [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?

The canonical SMILES for [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone is CSN(C)c1ccccc1C(=O)N1CCc2cc(SN3CCN(c4nc(C(F)F)cs4)CC3)ccc21.

What is the InChIKey of [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?

The InChIKey is LGAXNRLUJVRPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5OS3/c1-29(34-2)22-6-4-3-5-19(22)24(33)32-10-9-17-15-18(7-8-21(17)32)36-31-13-11-30(12-14-31)25-28-20(16-35-25)23(26)27/h3-8,15-16,23H,9-14H2,1-2H3.

What are the key properties of [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone?

[5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone has a molecular weight of 547.72 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone is sourced from PubChem (CID 176938285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).