1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C28H29ClN6O2S2 — CID 59291778

About 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 59291778) has the molecular formula C28H29ClN6O2S2 and a molecular weight of 581.17 g/mol. Its IUPAC name is 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 59291778
• Molecular Formula: C28H29ClN6O2S2
• Molecular Weight: 581.17 g/mol
• Exact Mass: 580.15
• IUPAC Name: 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
• SMILES: CN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccccc4)cc3Sc3ccccc3Cl)n2)CC1
• InChI: InChI=1S/C28H29ClN6O2S2/c1-34(2)18-25(36)35-14-12-19(13-15-35)26-31-28(39-33-26)32-27-24(38-23-11-7-6-10-22(23)29)16-21(17-30-27)37-20-8-4-3-5-9-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32,33)
• InChIKey: REPKYGCRORXLSN-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.17
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 59291778) is 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccccc4)cc3Sc3ccccc3Cl)n2)CC1.

What is the InChIKey of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is REPKYGCRORXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2S2/c1-34(2)18-25(36)35-14-12-19(13-15-35)26-31-28(39-33-26)32-27-24(38-23-11-7-6-10-22(23)29)16-21(17-30-27)37-20-8-4-3-5-9-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32,33).

What are the key properties of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?

1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 581.17 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 59291778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).