N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C19H24F3N5OS — CID 111300159

IUPACN-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N5OS/c1-4-23-18(25-10-9-24-17(28)16-13(2)26-12-29-16)27(3)11-14-5-7-15(8-6-14)19(20,21)22/h5-8,12H,4,9-11H2,1-3H3,(H,23,25)(H,24,28)
InChIKeyUZDMBADKVKXAMU-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.30
Rot. Bonds7

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

N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111300159) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111300159
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC NameN-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N5OS/c1-4-23-18(25-10-9-24-17(28)16-13(2)26-12-29-16)27(3)11-14-5-7-15(8-6-14)19(20,21)22/h5-8,12H,4,9-11H2,1-3H3,(H,23,25)(H,24,28)
InChIKeyUZDMBADKVKXAMU-UHFFFAOYSA-N
XLogP3.30
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299993
N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111295056
N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299283
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111271583
3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300149
3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300219
methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111299929
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111300159) is N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN/C(=N\CCNC(=O)c1scnc1C)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UZDMBADKVKXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c1-4-23-18(25-10-9-24-17(28)16-13(2)26-12-29-16)27(3)11-14-5-7-15(8-6-14)19(20,21)22/h5-8,12H,4,9-11H2,1-3H3,(H,23,25)(H,24,28).
What are the key properties of N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).