2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide

C22H23Cl2N5O4S2 — CID 147222641

About 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide

2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 147222641) has the molecular formula C22H23Cl2N5O4S2 and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
• PubChem CID: 147222641
• Molecular Formula: C22H23Cl2N5O4S2
• Molecular Weight: 556.50 g/mol
• Exact Mass: 555.06
• IUPAC Name: 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
• SMILES: N[C@H]1OC1c1cc(-c2csc(SCC(=O)NC[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)n2)on1
• InChI: InChI=1S/C22H23Cl2N5O4S2/c23-14-2-1-12(5-15(14)24)8-29-3-4-31-13(9-29)7-26-19(30)11-35-22-27-17(10-34-22)18-6-16(28-33-18)20-21(25)32-20/h1-2,5-6,10,13,20-21H,3-4,7-9,11,25H2,(H,26,30)/t13-,20?,21-/m0/s1
• InChIKey: CHJLSOFTVMRGOD-CMVRGNNWSA-N
• XLogP: 3.57
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?

The IUPAC name of 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide (CID 147222641) is 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?

The canonical SMILES for 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide is N[C@H]1OC1c1cc(-c2csc(SCC(=O)NC[C@H]3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)n2)on1.

What is the InChIKey of 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?

The InChIKey is CHJLSOFTVMRGOD-CMVRGNNWSA-N. The full InChI is InChI=1S/C22H23Cl2N5O4S2/c23-14-2-1-12(5-15(14)24)8-29-3-4-31-13(9-29)7-26-19(30)11-35-22-27-17(10-34-22)18-6-16(28-33-18)20-21(25)32-20/h1-2,5-6,10,13,20-21H,3-4,7-9,11,25H2,(H,26,30)/t13-,20?,21-/m0/s1.

What are the key properties of 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?

2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 556.50 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 147222641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).