2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C27H33N5OS2 — CID 129376238

About 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 129376238) has the molecular formula C27H33N5OS2 and a molecular weight of 507.73 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
• PubChem CID: 129376238
• Molecular Formula: C27H33N5OS2
• Molecular Weight: 507.73 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
• SMILES: C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccs1
• InChI: InChI=1S/C27H33N5OS2/c1-19(23-17-20-9-10-21(23)16-20)32-26(24-8-5-15-34-24)28-29-27(32)35-18-25(33)31-13-11-30(12-14-31)22-6-3-2-4-7-22/h2-8,15,19-21,23H,9-14,16-18H2,1H3/t19-,20-,21-,23+/m0/s1
• InChIKey: DUWJPFQXLCOCFQ-VVSUKSJXSA-N
• XLogP: 5.44
• TPSA: 54.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 129376238) is 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccs1.

What is the InChIKey of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?

The InChIKey is DUWJPFQXLCOCFQ-VVSUKSJXSA-N. The full InChI is InChI=1S/C27H33N5OS2/c1-19(23-17-20-9-10-21(23)16-20)32-26(24-8-5-15-34-24)28-29-27(32)35-18-25(33)31-13-11-30(12-14-31)22-6-3-2-4-7-22/h2-8,15,19-21,23H,9-14,16-18H2,1H3/t19-,20-,21-,23+/m0/s1.

What are the key properties of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?

2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 507.73 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129376238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).