[2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate

C20H23Cl2N5O5S2 — CID 141249761

About [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate

[2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate (PubChem CID 141249761) has the molecular formula C20H23Cl2N5O5S2 and a molecular weight of 548.47 g/mol. Its IUPAC name is [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate
• PubChem CID: 141249761
• Molecular Formula: C20H23Cl2N5O5S2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.05
• IUPAC Name: [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)Nc1nnc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)s1
• InChI: InChI=1S/C20H23Cl2N5O5S2/c1-12(28)32-10-17(29)24-19-25-26-20(34-19)33-11-18(30)23-7-14-9-27(4-5-31-14)8-13-2-3-15(21)16(22)6-13/h2-3,6,14H,4-5,7-11H2,1H3,(H,23,30)(H,24,25,29)/t14-/m0/s1
• InChIKey: JWBYTYBEITVLCA-AWEZNQCLSA-N
• XLogP: 2.46
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate?

The IUPAC name of [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate (CID 141249761) is [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate?

The canonical SMILES for [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1nnc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)s1.

What is the InChIKey of [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate?

The InChIKey is JWBYTYBEITVLCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23Cl2N5O5S2/c1-12(28)32-10-17(29)24-19-25-26-20(34-19)33-11-18(30)23-7-14-9-27(4-5-31-14)8-13-2-3-15(21)16(22)6-13/h2-3,6,14H,4-5,7-11H2,1H3,(H,23,30)(H,24,25,29)/t14-/m0/s1.

What are the key properties of [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate?

[2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate has a molecular weight of 548.47 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 141249761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).