(3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C28H33F3N4O5S2 — CID 44590185

About (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 44590185) has the molecular formula C28H33F3N4O5S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
• PubChem CID: 44590185
• Molecular Formula: C28H33F3N4O5S2
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.18
• IUPAC Name: (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
• SMILES: N[C@@H](CC(=O)NC1(c2nc3ccc(OCCN4CCOCC4)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C28H33F3N4O5S2/c29-21-17-23(31)22(30)14-18(21)13-19(32)15-26(36)34-28(3-11-42(37,38)12-4-28)27-33-24-2-1-20(16-25(24)41-27)40-10-7-35-5-8-39-9-6-35/h1-2,14,16-17,19H,3-13,15,32H2,(H,34,36)/t19-/m1/s1
• InChIKey: IYUPXGCAYGHRFG-LJQANCHMSA-N
• XLogP: 2.90
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

The IUPAC name of (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 44590185) is (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

What is the SMILES notation for (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

The canonical SMILES for (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nc3ccc(OCCN4CCOCC4)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

The InChIKey is IYUPXGCAYGHRFG-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33F3N4O5S2/c29-21-17-23(31)22(30)14-18(21)13-19(32)15-26(36)34-28(3-11-42(37,38)12-4-28)27-33-24-2-1-20(16-25(24)41-27)40-10-7-35-5-8-39-9-6-35/h1-2,14,16-17,19H,3-13,15,32H2,(H,34,36)/t19-/m1/s1.

What are the key properties of (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?

(3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 626.72 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 44590185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).