N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide

C19H24F3N5OS — CID 111688848

IUPACN-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H24F3N5OS/c1-3-23-18(25-11-9-17-27-16(12-29-17)19(20,21)22)24-10-8-14-4-6-15(7-5-14)26-13(2)28/h4-7,12H,3,8-11H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyILERORGXWOINCY-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.46
Rot. Bonds8

About N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111688848) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111688848
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC NameN-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H24F3N5OS/c1-3-23-18(25-11-9-17-27-16(12-29-17)19(20,21)22)24-10-8-14-4-6-15(7-5-14)26-13(2)28/h4-7,12H,3,8-11H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyILERORGXWOINCY-UHFFFAOYSA-N
XLogP3.46
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689398
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689904
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
methyl 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanoate
CID 111689146
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688727
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111615237
3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111689365
N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111688479
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111688848) is N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is ILERORGXWOINCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c1-3-23-18(25-11-9-17-27-16(12-29-17)19(20,21)22)24-10-8-14-4-6-15(7-5-14)26-13(2)28/h4-7,12H,3,8-11H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111688848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).