N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

C82H82F4N16O8S5 — CID 162211811

About N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (PubChem CID 162211811) has the molecular formula C82H82F4N16O8S5 and a molecular weight of 1655.99 g/mol. Its IUPAC name is N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
• PubChem CID: 162211811
• Molecular Formula: C82H82F4N16O8S5
• Molecular Weight: 1655.99 g/mol
• Exact Mass: 1654.50
• IUPAC Name: N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
• SMILES: C#Cc1ccc(NCCNC(=O)c2ccccc2SCc2cc(C)no2)cc1.Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(C)(F)F)c(C#N)c2)on1.Cc1cc(CSc2ccccc2C(=O)NCCNc2nc(C(C)(F)F)cs2)on1.Cc1cc(CSc2ccccc2C(=O)NCCNc2ncccn2)on1
• InChI: InChI=1S/C23H22F2N4O2S.C22H21N3O2S.C19H20F2N4O2S2.C18H19N5O2S/c1-15-11-18(31-29-15)14-32-21-6-4-3-5-19(21)22(30)28-10-9-27-17-7-8-20(23(2,24)25)16(12-17)13-26;1-3-17-8-10-18(11-9-17)23-12-13-24-22(26)20-6-4-5-7-21(20)28-15-19-14-16(2)25-27-19;1-12-9-13(27-25-12)10-28-15-6-4-3-5-14(15)17(26)22-7-8-23-18-24-16(11-29-18)19(2,20)21;1-13-11-14(25-23-13)12-26-16-6-3-2-5-15(16)17(24)19-9-10-22-18-20-7-4-8-21-18/h3-8,11-12,27H,9-10,14H2,1-2H3,(H,28,30);1,4-11,14,23H,12-13,15H2,2H3,(H,24,26);3-6,9,11H,7-8,10H2,1-2H3,(H,22,26)(H,23,24);2-8,11H,9-10,12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: ZSYCWYOYPRKUQX-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 331.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1655.99
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The IUPAC name of N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (CID 162211811) is N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

What is the SMILES notation for N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The canonical SMILES for N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is C#Cc1ccc(NCCNC(=O)c2ccccc2SCc2cc(C)no2)cc1.Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(C)(F)F)c(C#N)c2)on1.Cc1cc(CSc2ccccc2C(=O)NCCNc2nc(C(C)(F)F)cs2)on1.Cc1cc(CSc2ccccc2C(=O)NCCNc2ncccn2)on1.

What is the InChIKey of N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

The InChIKey is ZSYCWYOYPRKUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S.C22H21N3O2S.C19H20F2N4O2S2.C18H19N5O2S/c1-15-11-18(31-29-15)14-32-21-6-4-3-5-19(21)22(30)28-10-9-27-17-7-8-20(23(2,24)25)16(12-17)13-26;1-3-17-8-10-18(11-9-17)23-12-13-24-22(26)20-6-4-5-7-21(20)28-15-19-14-16(2)25-27-19;1-12-9-13(27-25-12)10-28-15-6-4-3-5-14(15)17(26)22-7-8-23-18-24-16(11-29-18)19(2,20)21;1-13-11-14(25-23-13)12-26-16-6-3-2-5-15(16)17(24)19-9-10-22-18-20-7-4-8-21-18/h3-8,11-12,27H,9-10,14H2,1-2H3,(H,28,30);1,4-11,14,23H,12-13,15H2,2H3,(H,24,26);3-6,9,11H,7-8,10H2,1-2H3,(H,22,26)(H,23,24);2-8,11H,9-10,12H2,1H3,(H,19,24)(H,20,21,22).

What are the key properties of N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?

N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide has a molecular weight of 1655.99 g/mol, XLogP of 16.79, 34 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-cyano-4-(1,1-difluoroethyl)anilino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-[[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;N-[2-(4-ethynylanilino)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide;2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 162211811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).