4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

C23H23F4N5S — CID 163879412

About 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine (PubChem CID 163879412) has the molecular formula C23H23F4N5S and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine.

Molecular Properties

• Compound Name: 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
• PubChem CID: 163879412
• Molecular Formula: C23H23F4N5S
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.16
• IUPAC Name: 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
• SMILES: FC1=CCC(CC[C@H]2CN(C3=Nc4ccccc4Nc4sc(C(F)(F)F)nc43)CCN2)C=C1
• InChI: InChI=1S/C23H23F4N5S/c24-15-8-5-14(6-9-15)7-10-16-13-32(12-11-28-16)20-19-21(33-22(31-19)23(25,26)27)30-18-4-2-1-3-17(18)29-20/h1-5,8-9,14,16,28,30H,6-7,10-13H2/t14?,16-/m0/s1
• InChIKey: PRUFTPXAWZCIJG-WMCAAGNKSA-N
• XLogP: 5.78
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?

The IUPAC name of 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine (CID 163879412) is 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine.

What is the SMILES notation for 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?

The canonical SMILES for 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine is FC1=CCC(CC[C@H]2CN(C3=Nc4ccccc4Nc4sc(C(F)(F)F)nc43)CCN2)C=C1.

What is the InChIKey of 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?

The InChIKey is PRUFTPXAWZCIJG-WMCAAGNKSA-N. The full InChI is InChI=1S/C23H23F4N5S/c24-15-8-5-14(6-9-15)7-10-16-13-32(12-11-28-16)20-19-21(33-22(31-19)23(25,26)27)30-18-4-2-1-3-17(18)29-20/h1-5,8-9,14,16,28,30H,6-7,10-13H2/t14?,16-/m0/s1.

What are the key properties of 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?

4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine has a molecular weight of 477.53 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine is sourced from PubChem (CID 163879412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).