(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H20N4O3S2 — CID 2611346

About (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 2611346) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 2611346
• Molecular Formula: C20H20N4O3S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.10
• IUPAC Name: (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)s1
• InChI: InChI=1S/C20H20N4O3S2/c1-12(25)14-8-10-15(11-9-14)21-18(26)13(2)28-20-24-23-19(29-20)22-16-6-4-5-7-17(16)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,23)/t13-/m0/s1
• InChIKey: FPUJKLFXASBCHR-ZDUSSCGKSA-N
• XLogP: 4.61
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 2611346) is (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)s1.

What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is FPUJKLFXASBCHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-12(25)14-8-10-15(11-9-14)21-18(26)13(2)28-20-24-23-19(29-20)22-16-6-4-5-7-17(16)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,23)/t13-/m0/s1.

What are the key properties of (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2611346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).