1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H22N4OS4 — CID 16576809

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 16576809) has the molecular formula C20H22N4OS4 and a molecular weight of 462.69 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 16576809
• Molecular Formula: C20H22N4OS4
• Molecular Weight: 462.69 g/mol
• Exact Mass: 462.07
• IUPAC Name: 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC1CCN(C(=O)CSc2nnc(NCCc3cccs3)s2)c2ccccc2S1
• InChI: InChI=1S/C20H22N4OS4/c1-14-9-11-24(16-6-2-3-7-17(16)28-14)18(25)13-27-20-23-22-19(29-20)21-10-8-15-5-4-12-26-15/h2-7,12,14H,8-11,13H2,1H3,(H,21,22)
• InChIKey: IHJNUBJFBLJJIZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 16576809) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc(NCCc3cccs3)s2)c2ccccc2S1.

What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is IHJNUBJFBLJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS4/c1-14-9-11-24(16-6-2-3-7-17(16)28-14)18(25)13-27-20-23-22-19(29-20)21-10-8-15-5-4-12-26-15/h2-7,12,14H,8-11,13H2,1H3,(H,21,22).

What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 462.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 16576809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).