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

C29H41N5O5S — CID 69358419

About 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-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-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 69358419) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-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-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide
• PubChem CID: 69358419
• Molecular Formula: C29H41N5O5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.28
• IUPAC Name: 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide
• SMILES: CCN1CCNc2c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1)cc2N1CCCS1(=O)=O
• InChI: InChI=1S/C29H41N5O5S/c1-2-33-13-11-30-28-25(33)18-22(19-26(28)34-12-6-16-40(34,37)38)29(36)32-24(17-21-7-4-3-5-8-21)27(35)20-31-23-9-14-39-15-10-23/h3-5,7-8,18-19,23-24,27,30-31,35H,2,6,9-17,20H2,1H3,(H,32,36)/t24-,27+/m0/s1
• InChIKey: JFTRUDMJKPRDKF-RPLLCQBOSA-N
• XLogP: 1.95
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-4-(oxan-4-ylamino)-1-phenylbutan-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-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide (CID 69358419) is 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-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-4-(oxan-4-ylamino)-1-phenylbutan-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-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide is CCN1CCNc2c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1)cc2N1CCCS1(=O)=O.

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

The InChIKey is JFTRUDMJKPRDKF-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-2-33-13-11-30-28-25(33)18-22(19-26(28)34-12-6-16-40(34,37)38)29(36)32-24(17-21-7-4-3-5-8-21)27(35)20-31-23-9-14-39-15-10-23/h3-5,7-8,18-19,23-24,27,30-31,35H,2,6,9-17,20H2,1H3,(H,32,36)/t24-,27+/m0/s1.

What are the key properties of 8-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-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-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 1.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-2,3-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 69358419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).