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

C23H23N5O2S3 — CID 45355334

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

1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 45355334) has the molecular formula C23H23N5O2S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 45355334
• Molecular Formula: C23H23N5O2S3
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.10
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccccc1Nc1nnc(SCC(=O)N2CCCC(c3nc4ccccc4s3)C2)s1
• InChI: InChI=1S/C23H23N5O2S3/c1-30-18-10-4-2-8-16(18)25-22-26-27-23(33-22)31-14-20(29)28-12-6-7-15(13-28)21-24-17-9-3-5-11-19(17)32-21/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,25,26)
• InChIKey: FRGGQZFMCISDLH-UHFFFAOYSA-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-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 45355334) is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccccc1Nc1nnc(SCC(=O)N2CCCC(c3nc4ccccc4s3)C2)s1.

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

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

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

1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-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-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 45355334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).