N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C21H21ClF2N4O2S — CID 158592207

About N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 158592207) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
• PubChem CID: 158592207
• Molecular Formula: C21H21ClF2N4O2S
• Molecular Weight: 466.94 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
• SMILES: Cc1cc(CSc2ccccc2C(=O)NCCNc2ncc(C(C)(F)F)cc2Cl)on1
• InChI: InChI=1S/C21H21ClF2N4O2S/c1-13-9-15(30-28-13)12-31-18-6-4-3-5-16(18)20(29)26-8-7-25-19-17(22)10-14(11-27-19)21(2,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: HUOWZSDDTMRCDP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The IUPAC name of N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 158592207) is N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCNc2ncc(C(C)(F)F)cc2Cl)on1.

What is the InChIKey of N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

The InChIKey is HUOWZSDDTMRCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-13-9-15(30-28-13)12-31-18-6-4-3-5-16(18)20(29)26-8-7-25-19-17(22)10-14(11-27-19)21(2,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,27)(H,26,29).

What are the key properties of N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?

N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 466.94 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 158592207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).