1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C23H26N4O3S2 — CID 40809748

About 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 40809748) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 40809748
• Molecular Formula: C23H26N4O3S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.14
• IUPAC Name: 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1
• InChI: InChI=1S/C23H26N4O3S2/c1-15-6-8-16(9-7-15)24-22-25-26-23(32-22)31-14-21(28)27-12-4-5-19(27)18-13-17(29-2)10-11-20(18)30-3/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,25)/t19-/m0/s1
• InChIKey: GRNIECGNBLUONS-IBGZPJMESA-N
• XLogP: 5.06
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 40809748) is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1.

What is the InChIKey of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is GRNIECGNBLUONS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-15-6-8-16(9-7-15)24-22-25-26-23(32-22)31-14-21(28)27-12-4-5-19(27)18-13-17(29-2)10-11-20(18)30-3/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,25)/t19-/m0/s1.

What are the key properties of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 470.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 40809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).