N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C20H33ClN4O9S — CID 172704252

About N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 172704252) has the molecular formula C20H33ClN4O9S and a molecular weight of 541.02 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 172704252
• Molecular Formula: C20H33ClN4O9S
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• SMILES: CCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)ns1)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C20H33ClN4O9S/c1-2-13(26)22-3-4-29-5-6-30-7-8-31-9-10-32-11-20-12-33-17(34-20)14(15(27)16(20)28)23-19-24-18(21)25-35-19/h14-17,27-28H,2-12H2,1H3,(H,22,26)(H,23,24,25)/t14-,15-,16-,17+,20+/m1/s1
• InChIKey: DJGKPCQDLBNVAC-PANQXIRQSA-N
• XLogP: -0.59
• TPSA: 162.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 172704252) is N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is CCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)ns1)[C@@H](O)[C@H]2O.

What is the InChIKey of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is DJGKPCQDLBNVAC-PANQXIRQSA-N. The full InChI is InChI=1S/C20H33ClN4O9S/c1-2-13(26)22-3-4-29-5-6-30-7-8-31-9-10-32-11-20-12-33-17(34-20)14(15(27)16(20)28)23-19-24-18(21)25-35-19/h14-17,27-28H,2-12H2,1H3,(H,22,26)(H,23,24,25)/t14-,15-,16-,17+,20+/m1/s1.

What are the key properties of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 541.02 g/mol, XLogP of -0.59, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 172704252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).