4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride

C21H27Cl3N4O3S2 — CID 67168889

About 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride

4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride (PubChem CID 67168889) has the molecular formula C21H27Cl3N4O3S2 and a molecular weight of 553.97 g/mol. Its IUPAC name is 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride
• PubChem CID: 67168889
• Molecular Formula: C21H27Cl3N4O3S2
• Molecular Weight: 553.97 g/mol
• Exact Mass: 552.06
• IUPAC Name: 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride
• SMILES: Cl.NC(=O)Cc1csc(SCCCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
• InChI: InChI=1S/C21H26Cl2N4O3S2.ClH/c22-17-4-3-14(8-18(17)23)11-27-5-6-30-16(12-27)10-25-20(29)2-1-7-31-21-26-15(13-32-21)9-19(24)28;/h3-4,8,13,16H,1-2,5-7,9-12H2,(H2,24,28)(H,25,29);1H/t16-;/m0./s1
• InChIKey: NMRDAKQCSWOGAQ-NTISSMGPSA-N
• XLogP: 3.79
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride?

The IUPAC name of 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride (CID 67168889) is 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride.

What is the SMILES notation for 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride?

The canonical SMILES for 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride is Cl.NC(=O)Cc1csc(SCCCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.

What is the InChIKey of 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride?

The InChIKey is NMRDAKQCSWOGAQ-NTISSMGPSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S2.ClH/c22-17-4-3-14(8-18(17)23)11-27-5-6-30-16(12-27)10-25-20(29)2-1-7-31-21-26-15(13-32-21)9-19(24)28;/h3-4,8,13,16H,1-2,5-7,9-12H2,(H2,24,28)(H,25,29);1H/t16-;/m0./s1.

What are the key properties of 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride?

4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride has a molecular weight of 553.97 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 67168889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).