N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide

C23H32N4O4S — CID 3938532

About N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide

N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide (PubChem CID 3938532) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide.

Molecular Properties

• Compound Name: N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide
• PubChem CID: 3938532
• Molecular Formula: C23H32N4O4S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.21
• IUPAC Name: N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide
• SMILES: CCCCC(CC)C(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C23H32N4O4S/c1-4-7-8-16(6-3)22(29)27(12-5-2)13-11-20(28)24-23-26-25-21(32-23)17-9-10-18-19(14-17)31-15-30-18/h9-10,14,16H,4-8,11-13,15H2,1-3H3,(H,24,26,28)
• InChIKey: GJUQXVRSXWCENN-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide (CID 3938532) is N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide.

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

The canonical SMILES for N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide is CCCCC(CC)C(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.

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

The InChIKey is GJUQXVRSXWCENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-4-7-8-16(6-3)22(29)27(12-5-2)13-11-20(28)24-23-26-25-21(32-23)17-9-10-18-19(14-17)31-15-30-18/h9-10,14,16H,4-8,11-13,15H2,1-3H3,(H,24,26,28).

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

N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide has a molecular weight of 460.60 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide is sourced from PubChem (CID 3938532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).