1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C28H36N4O4S3 — CID 5194695

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 5194695) has the molecular formula C28H36N4O4S3 and a molecular weight of 588.82 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 5194695
• Molecular Formula: C28H36N4O4S3
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.19
• IUPAC Name: 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)s2)c(C)n1CC1CCCO1
• InChI: InChI=1S/C28H36N4O4S3/c1-17-11-23(19(3)31(17)13-21-7-5-9-35-21)25(33)15-37-27-29-30-28(39-27)38-16-26(34)24-12-18(2)32(20(24)4)14-22-8-6-10-36-22/h11-12,21-22H,5-10,13-16H2,1-4H3
• InChIKey: SXKPLGHGWZGDHK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 88.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 5194695) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)s2)c(C)n1CC1CCCO1.

What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is SXKPLGHGWZGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S3/c1-17-11-23(19(3)31(17)13-21-7-5-9-35-21)25(33)15-37-27-29-30-28(39-27)38-16-26(34)24-12-18(2)32(20(24)4)14-22-8-6-10-36-22/h11-12,21-22H,5-10,13-16H2,1-4H3.

What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 588.82 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 5194695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).