N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

C26H23ClN4O4S — CID 41254345

About N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 41254345) has the molecular formula C26H23ClN4O4S and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
• PubChem CID: 41254345
• Molecular Formula: C26H23ClN4O4S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
• SMILES: CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc3ccccc13)c1ccc(Cl)cc12
• InChI: InChI=1S/C26H23ClN4O4S/c1-16(32)28-25-29-31(17(2)33)26(36-25)21-15-19(27)11-12-22(21)30(24(26)34)13-6-14-35-23-10-5-8-18-7-3-4-9-20(18)23/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,28,29,32)/t26-/m1/s1
• InChIKey: CMLCDBAFQLQYNK-AREMUKBSSA-N
• XLogP: 4.46
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?

The IUPAC name of N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 41254345) is N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

What is the SMILES notation for N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?

The canonical SMILES for N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc3ccccc13)c1ccc(Cl)cc12.

What is the InChIKey of N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?

The InChIKey is CMLCDBAFQLQYNK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23ClN4O4S/c1-16(32)28-25-29-31(17(2)33)26(36-25)21-15-19(27)11-12-22(21)30(24(26)34)13-6-14-35-23-10-5-8-18-7-3-4-9-20(18)23/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,28,29,32)/t26-/m1/s1.

What are the key properties of N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?

N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 523.01 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-4-acetyl-5'-chloro-1'-(3-naphthalen-1-yloxypropyl)-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 41254345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).