2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide

C25H34N4O2S2 — CID 98301449

About 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide

2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 98301449) has the molecular formula C25H34N4O2S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 98301449
• Molecular Formula: C25H34N4O2S2
• Molecular Weight: 486.71 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: CCCCCc1nnc(NC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1
• InChI: InChI=1S/C25H34N4O2S2/c1-3-4-5-10-23-28-29-25(33-23)27-24(31)19-8-6-7-9-21(19)32-15-22(30)26-16(2)20-14-17-11-12-18(20)13-17/h6-9,16-18,20H,3-5,10-15H2,1-2H3,(H,26,30)(H,27,29,31)/t16-,17-,18-,20+/m0/s1
• InChIKey: FEWZCMCKRCWOFQ-CGBFIWBNSA-N
• XLogP: 5.56
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide (CID 98301449) is 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCc1nnc(NC(=O)c2ccccc2SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)s1.

What is the InChIKey of 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is FEWZCMCKRCWOFQ-CGBFIWBNSA-N. The full InChI is InChI=1S/C25H34N4O2S2/c1-3-4-5-10-23-28-29-25(33-23)27-24(31)19-8-6-7-9-21(19)32-15-22(30)26-16(2)20-14-17-11-12-18(20)13-17/h6-9,16-18,20H,3-5,10-15H2,1-2H3,(H,26,30)(H,27,29,31)/t16-,17-,18-,20+/m0/s1.

What are the key properties of 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide?

2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 486.71 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 98301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).