3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C26H26F3N5O4S2 — CID 135446408

About 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135446408) has the molecular formula C26H26F3N5O4S2 and a molecular weight of 593.65 g/mol. Its IUPAC name is 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135446408
• Molecular Formula: C26H26F3N5O4S2
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.14
• IUPAC Name: 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COc1nc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCN2CCSCC2)ccc1-c1noc(=O)[nH]1
• InChI: InChI=1S/C26H26F3N5O4S2/c1-36-23-18(22-32-25(35)38-33-22)8-9-21(31-23)37-15-20-19(3-2-10-34-11-13-39-14-12-34)30-24(40-20)16-4-6-17(7-5-16)26(27,28)29/h4-9H,2-3,10-15H2,1H3,(H,32,33,35)
• InChIKey: MYXMPKAUEQHDLI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 106.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 135446408) is 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is COc1nc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCN2CCSCC2)ccc1-c1noc(=O)[nH]1.

What is the InChIKey of 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is MYXMPKAUEQHDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S2/c1-36-23-18(22-32-25(35)38-33-22)8-9-21(31-23)37-15-20-19(3-2-10-34-11-13-39-14-12-34)30-24(40-20)16-4-6-17(7-5-16)26(27,28)29/h4-9H,2-3,10-15H2,1H3,(H,32,33,35).

What are the key properties of 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 593.65 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135446408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).