1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C23H23N5O2S3 — CID 25356671

About 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 25356671) has the molecular formula C23H23N5O2S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 25356671
• Molecular Formula: C23H23N5O2S3
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.10
• IUPAC Name: 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1
• InChI: InChI=1S/C23H23N5O2S3/c1-30-17-10-8-16(9-11-17)24-22-26-27-23(33-22)31-14-20(29)28-12-4-5-15(13-28)21-25-18-6-2-3-7-19(18)32-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,24,26)/t15-/m1/s1
• InChIKey: JTQRKQODCXDUOC-OAHLLOKOSA-N
• XLogP: 5.40
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 25356671) is 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(Nc2nnc(SCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)s2)cc1.

What is the InChIKey of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is JTQRKQODCXDUOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N5O2S3/c1-30-17-10-8-16(9-11-17)24-22-26-27-23(33-22)31-14-20(29)28-12-4-5-15(13-28)21-25-18-6-2-3-7-19(18)32-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,24,26)/t15-/m1/s1.

What are the key properties of 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 497.67 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 25356671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).