N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide

C23H30F2N4OS — CID 90185493

About N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide

N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 90185493) has the molecular formula C23H30F2N4OS and a molecular weight of 448.58 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 90185493
• Molecular Formula: C23H30F2N4OS
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.21
• IUPAC Name: N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1C
• InChI: InChI=1S/C23H30F2N4OS/c1-5-29(4)14-26-19-11-15(2)17(10-16(19)3)12-21-28-20(13-31-21)22(30)27-18-6-8-23(24,25)9-7-18/h10-11,13-14,18H,5-9,12H2,1-4H3,(H,27,30)/b26-14+
• InChIKey: NMZODGBPYBXIQN-VULFUBBASA-N
• XLogP: 5.27
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide (CID 90185493) is N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1C.

What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is NMZODGBPYBXIQN-VULFUBBASA-N. The full InChI is InChI=1S/C23H30F2N4OS/c1-5-29(4)14-26-19-11-15(2)17(10-16(19)3)12-21-28-20(13-31-21)22(30)27-18-6-8-23(24,25)9-7-18/h10-11,13-14,18H,5-9,12H2,1-4H3,(H,27,30)/b26-14+.

What are the key properties of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide?

N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90185493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).