3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid

C24H25ClF3N3O5S2 — CID 158655046

About 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid

3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 158655046) has the molecular formula C24H25ClF3N3O5S2 and a molecular weight of 592.06 g/mol. Its IUPAC name is 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid
• PubChem CID: 158655046
• Molecular Formula: C24H25ClF3N3O5S2
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.09
• IUPAC Name: 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H](c1ccccc1)N1CCC(Oc2ccc(S(=O)(=O)Cc3ncsn3)cc2Cl)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24ClN3O3S2.C2HF3O2/c1-16(17-5-3-2-4-6-17)26-11-9-18(10-12-26)29-21-8-7-19(13-20(21)23)31(27,28)14-22-24-15-30-25-22;3-2(4,5)1(6)7/h2-8,13,15-16,18H,9-12,14H2,1H3;(H,6,7)/t16-;/m0./s1
• InChIKey: NHEHDMLTVAPSBW-NTISSMGPSA-N
• XLogP: 5.40
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 158655046) is 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid is C[C@@H](c1ccccc1)N1CCC(Oc2ccc(S(=O)(=O)Cc3ncsn3)cc2Cl)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid?

The InChIKey is NHEHDMLTVAPSBW-NTISSMGPSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2.C2HF3O2/c1-16(17-5-3-2-4-6-17)26-11-9-18(10-12-26)29-21-8-7-19(13-20(21)23)31(27,28)14-22-24-15-30-25-22;3-2(4,5)1(6)7/h2-8,13,15-16,18H,9-12,14H2,1H3;(H,6,7)/t16-;/m0./s1.

What are the key properties of 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid?

3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 592.06 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-4-[1-[(1S)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,2,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158655046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).