N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C16H25F3N6OS — CID 111915151

About N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111915151) has the molecular formula C16H25F3N6OS and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 111915151
• Molecular Formula: C16H25F3N6OS
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.18
• IUPAC Name: N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCN/C(=N\CCNC(=O)c1scnc1C)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C16H25F3N6OS/c1-3-20-15(24-12-4-7-25(8-12)9-16(17,18)19)22-6-5-21-14(26)13-11(2)23-10-27-13/h10,12H,3-9H2,1-2H3,(H,21,26)(H2,20,22,24)
• InChIKey: LAFPRKQEBPRZEX-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111915151) is N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CCNC(=O)c1scnc1C)NC1CCN(CC(F)(F)F)C1.

What is the InChIKey of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is LAFPRKQEBPRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N6OS/c1-3-20-15(24-12-4-7-25(8-12)9-16(17,18)19)22-6-5-21-14(26)13-11(2)23-10-27-13/h10,12H,3-9H2,1-2H3,(H,21,26)(H2,20,22,24).

What are the key properties of N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?

N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111915151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).