2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H22N4O2S2 — CID 41249464

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 41249464) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
• PubChem CID: 41249464
• Molecular Formula: C21H22N4O2S2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
• SMILES: COc1ccc2c(c1)CCCN2C(=O)CSc1nnc(NCc2ccccc2)s1
• InChI: InChI=1S/C21H22N4O2S2/c1-27-17-9-10-18-16(12-17)8-5-11-25(18)19(26)14-28-21-24-23-20(29-21)22-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,23)
• InChIKey: OEJLQFOPCZGVTR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?

The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 41249464) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.

What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?

The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is COc1ccc2c(c1)CCCN2C(=O)CSc1nnc(NCc2ccccc2)s1.

What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?

The InChIKey is OEJLQFOPCZGVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-27-17-9-10-18-16(12-17)8-5-11-25(18)19(26)14-28-21-24-23-20(29-21)22-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,23).

What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 426.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 41249464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).