N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H27N5O3S2 — CID 55317585

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 55317585) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 55317585
• Molecular Formula: C21H27N5O3S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1Nc1nnc(SCC(=O)NC(=O)NC(C)C2CC3CCC2C3)s1
• InChI: InChI=1S/C21H27N5O3S2/c1-12(15-10-13-7-8-14(15)9-13)22-19(28)24-18(27)11-30-21-26-25-20(31-21)23-16-5-3-4-6-17(16)29-2/h3-6,12-15H,7-11H2,1-2H3,(H,23,25)(H2,22,24,27,28)
• InChIKey: QPLPYRNBCGQMDV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 55317585) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)NC(=O)NC(C)C2CC3CCC2C3)s1.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is QPLPYRNBCGQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-12(15-10-13-7-8-14(15)9-13)22-19(28)24-18(27)11-30-21-26-25-20(31-21)23-16-5-3-4-6-17(16)29-2/h3-6,12-15H,7-11H2,1-2H3,(H,23,25)(H2,22,24,27,28).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 55317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).