N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide

C20H23Cl2N5O4S2 — CID 57450128

About N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide

N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 57450128) has the molecular formula C20H23Cl2N5O4S2 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
• PubChem CID: 57450128
• Molecular Formula: C20H23Cl2N5O4S2
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.06
• IUPAC Name: N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
• SMILES: NC(=O)CNC(=O)c1csc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
• InChI: InChI=1S/C20H23Cl2N5O4S2/c21-14-2-1-12(5-15(14)22)8-27-3-4-31-13(9-27)6-24-18(29)11-33-20-26-16(10-32-20)19(30)25-7-17(23)28/h1-2,5,10,13H,3-4,6-9,11H2,(H2,23,28)(H,24,29)(H,25,30)
• InChIKey: OGIBHBVUTSXUNQ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide (CID 57450128) is N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide is NC(=O)CNC(=O)c1csc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

The InChIKey is OGIBHBVUTSXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O4S2/c21-14-2-1-12(5-15(14)22)8-27-3-4-31-13(9-27)6-24-18(29)11-33-20-26-16(10-32-20)19(30)25-7-17(23)28/h1-2,5,10,13H,3-4,6-9,11H2,(H2,23,28)(H,24,29)(H,25,30).

What are the key properties of N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 532.48 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 57450128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).