8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide

C27H39N5O4S — CID 69359424

About 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide

8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 69359424) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide
• PubChem CID: 69359424
• Molecular Formula: C27H39N5O4S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.27
• IUPAC Name: 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide
• SMILES: CCN1CCNc2c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)C)cc2N1CCCS1(=O)=O
• InChI: InChI=1S/C27H39N5O4S/c1-4-31-13-11-28-26-23(31)16-21(17-24(26)32-12-8-14-37(32,35)36)27(34)30-22(25(33)18-29-19(2)3)15-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,22,25,28-29,33H,4,8,11-15,18H2,1-3H3,(H,30,34)/t22-,25+/m0/s1
• InChIKey: SUCRHAJWKWHINU-WIOPSUGQSA-N
• XLogP: 2.18
• TPSA: 114.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide?

The IUPAC name of 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide (CID 69359424) is 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide.

What is the SMILES notation for 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide?

The canonical SMILES for 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide is CCN1CCNc2c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)C)cc2N1CCCS1(=O)=O.

What is the InChIKey of 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide?

The InChIKey is SUCRHAJWKWHINU-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H39N5O4S/c1-4-31-13-11-28-26-23(31)16-21(17-24(26)32-12-8-14-37(32,35)36)27(34)30-22(25(33)18-29-19(2)3)15-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,22,25,28-29,33H,4,8,11-15,18H2,1-3H3,(H,30,34)/t22-,25+/m0/s1.

What are the key properties of 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide?

8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 69359424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).