N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide

C20H17ClN4O5S — CID 17193695

About N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide

N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide (PubChem CID 17193695) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
• PubChem CID: 17193695
• Molecular Formula: C20H17ClN4O5S
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.06
• IUPAC Name: N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
• SMILES: O=C(COc1ccc2c(c1)OCO2)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1
• InChI: InChI=1S/C20H17ClN4O5S/c21-14-4-2-1-3-13(14)19(27)22-8-7-18-24-25-20(31-18)23-17(26)10-28-12-5-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,27)(H,23,25,26)
• InChIKey: RZTZCBLMDMRLOO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

The IUPAC name of N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide (CID 17193695) is N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide.

What is the SMILES notation for N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

The canonical SMILES for N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide is O=C(COc1ccc2c(c1)OCO2)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1.

What is the InChIKey of N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

The InChIKey is RZTZCBLMDMRLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c21-14-4-2-1-3-13(14)19(27)22-8-7-18-24-25-20(31-18)23-17(26)10-28-12-5-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,27)(H,23,25,26).

What are the key properties of N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide has a molecular weight of 460.90 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 17193695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).