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

C21H22F2N4O2S — CID 157264195

IUPACN-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(C)(F)F)cn2)on1
InChIInChI=1S/C21H22F2N4O2S/c1-14-11-16(29-27-14)13-30-18-6-4-3-5-17(18)20(28)25-10-9-24-19-8-7-15(12-26-19)21(2,22)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyMBSXJSGBCVGFRP-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.62
Rot. Bonds9

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

N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 157264195) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
PubChem CID157264195
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(C)(F)F)cn2)on1
InChIInChI=1S/C21H22F2N4O2S/c1-14-11-16(29-27-14)13-30-18-6-4-3-5-17(18)20(28)25-10-9-24-19-8-7-15(12-26-19)21(2,22)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyMBSXJSGBCVGFRP-UHFFFAOYSA-N
XLogP4.62
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 157264195) is N-[2-[[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-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(C)(F)F)cn2)on1.
What is the InChIKey of N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is MBSXJSGBCVGFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-14-11-16(29-27-14)13-30-18-6-4-3-5-17(18)20(28)25-10-9-24-19-8-7-15(12-26-19)21(2,22)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 157264195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).