N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H17ClF3N5O5S2 — CID 3967467

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3967467) has the molecular formula C20H17ClF3N5O5S2 and a molecular weight of 563.97 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3967467
• Molecular Formula: C20H17ClF3N5O5S2
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.03
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H17ClF3N5O5S2/c21-15-9-13(20(22,23)24)10-25-17(15)26-16(30)11-35-19-28-27-18(34-19)12-2-1-3-14(8-12)36(31,32)29-4-6-33-7-5-29/h1-3,8-10H,4-7,11H2,(H,25,26,30)
• InChIKey: VPCHKXTUKPWPFR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 127.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3967467) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is VPCHKXTUKPWPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O5S2/c21-15-9-13(20(22,23)24)10-25-17(15)26-16(30)11-35-19-28-27-18(34-19)12-2-1-3-14(8-12)36(31,32)29-4-6-33-7-5-29/h1-3,8-10H,4-7,11H2,(H,25,26,30).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 563.97 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3967467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).