(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C26H23ClN4O4S — CID 93100236

About (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 93100236) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 93100236
• Molecular Formula: C26H23ClN4O4S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.11
• IUPAC Name: (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: COc1cccc(-c2nnc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)COc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C26H23ClN4O4S/c1-34-21-9-5-8-18(15-21)25-30-31-26(36-25)29-24(33)22(14-17-6-3-2-4-7-17)28-23(32)16-35-20-12-10-19(27)11-13-20/h2-13,15,22H,14,16H2,1H3,(H,28,32)(H,29,31,33)/t22-/m1/s1
• InChIKey: WXGKCPHMYXUPFX-JOCHJYFZSA-N
• XLogP: 4.61
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 93100236) is (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is COc1cccc(-c2nnc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)COc3ccc(Cl)cc3)s2)c1.

What is the InChIKey of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The InChIKey is WXGKCPHMYXUPFX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-34-21-9-5-8-18(15-21)25-30-31-26(36-25)29-24(33)22(14-17-6-3-2-4-7-17)28-23(32)16-35-20-12-10-19(27)11-13-20/h2-13,15,22H,14,16H2,1H3,(H,28,32)(H,29,31,33)/t22-/m1/s1.

What are the key properties of (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 523.01 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 93100236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).