N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C69H57F13N20O4S4 — CID 163480109

About N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 163480109) has the molecular formula C69H57F13N20O4S4 and a molecular weight of 1605.59 g/mol. Its IUPAC name is N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 163480109
• Molecular Formula: C69H57F13N20O4S4
• Molecular Weight: 1605.59 g/mol
• Exact Mass: 1604.35
• IUPAC Name: N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
• SMILES: CCCCNC(=O)c1nc(N(C#N)c2cc(F)nc(F)c2)sc1C.Cc1sc(N(C#N)c2cc(F)nc(F)c2)nc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1sc(N(C#N)c2cc(F)nc(F)c2)nc1C(=O)NCc1ccccc1.Cc1sc(N(C#N)c2ccnc(F)c2)nc1C(=O)NCCC(C)C
• InChI: InChI=1S/C20H11F8N5OS.C18H13F2N5OS.C16H18FN5OS.C15H15F2N5OS/c1-9-16(32-18(35-9)33(8-29)13-5-14(21)31-15(22)6-13)17(34)30-7-10-2-11(19(23,24)25)4-12(3-10)20(26,27)28;1-11-16(17(26)22-9-12-5-3-2-4-6-12)24-18(27-11)25(10-21)13-7-14(19)23-15(20)8-13;1-10(2)4-6-20-15(23)14-11(3)24-16(21-14)22(9-18)12-5-7-19-13(17)8-12;1-3-4-5-19-14(23)13-9(2)24-15(21-13)22(8-18)10-6-11(16)20-12(17)7-10/h2-6H,7H2,1H3,(H,30,34);2-8H,9H2,1H3,(H,22,26);5,7-8,10H,4,6H2,1-3H3,(H,20,23);6-7H,3-5H2,1-2H3,(H,19,23)
• InChIKey: CDVDUIZKBQYPEN-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 327.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.59
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 163480109) is N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1nc(N(C#N)c2cc(F)nc(F)c2)sc1C.Cc1sc(N(C#N)c2cc(F)nc(F)c2)nc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1sc(N(C#N)c2cc(F)nc(F)c2)nc1C(=O)NCc1ccccc1.Cc1sc(N(C#N)c2ccnc(F)c2)nc1C(=O)NCCC(C)C.

What is the InChIKey of N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

The InChIKey is CDVDUIZKBQYPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F8N5OS.C18H13F2N5OS.C16H18FN5OS.C15H15F2N5OS/c1-9-16(32-18(35-9)33(8-29)13-5-14(21)31-15(22)6-13)17(34)30-7-10-2-11(19(23,24)25)4-12(3-10)20(26,27)28;1-11-16(17(26)22-9-12-5-3-2-4-6-12)24-18(27-11)25(10-21)13-7-14(19)23-15(20)8-13;1-10(2)4-6-20-15(23)14-11(3)24-16(21-14)22(9-18)12-5-7-19-13(17)8-12;1-3-4-5-19-14(23)13-9(2)24-15(21-13)22(8-18)10-6-11(16)20-12(17)7-10/h2-6H,7H2,1H3,(H,30,34);2-8H,9H2,1H3,(H,22,26);5,7-8,10H,4,6H2,1-3H3,(H,20,23);6-7H,3-5H2,1-2H3,(H,19,23).

What are the key properties of N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide?

N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 1605.59 g/mol, XLogP of 16.04, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;N-butyl-2-[cyano-(2,6-difluoro-4-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxamide;2-[cyano-(2-fluoro-4-pyridinyl)amino]-5-methyl-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163480109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).