(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C22H21N5O2S3 — CID 2460022

About (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 2460022) has the molecular formula C22H21N5O2S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 2460022
• Molecular Formula: C22H21N5O2S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.09
• IUPAC Name: (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1
• InChI: InChI=1S/C22H21N5O2S3/c1-3-29-18-12-8-7-11-16(18)23-21-26-27-22(32-21)31-14(2)19(28)25-20-24-17(13-30-20)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,23,26)(H,24,25,28)/t14-/m1/s1
• InChIKey: QUBJIDSGWUNDKJ-CQSZACIVSA-N
• XLogP: 5.92
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 2460022) is (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)s1.

What is the InChIKey of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is QUBJIDSGWUNDKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O2S3/c1-3-29-18-12-8-7-11-16(18)23-21-26-27-22(32-21)31-14(2)19(28)25-20-24-17(13-30-20)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,23,26)(H,24,25,28)/t14-/m1/s1.

What are the key properties of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 483.64 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2460022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).