N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide

C18H21F3N6O2S — CID 111617954

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H21F3N6O2S/c1-2-23-17(26-9-15-27-13(10-30-15)18(19,20)21)25-7-11-3-5-12(6-4-11)16(29)24-8-14(22)28/h3-6,10H,2,7-9H2,1H3,(H2,22,28)(H,24,29)(H2,23,25,26)
InChIKeyWWJLZWYSMIFAEC-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.63
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111617954) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide
PubChem CID111617954
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H21F3N6O2S/c1-2-23-17(26-9-15-27-13(10-30-15)18(19,20)21)25-7-11-3-5-12(6-4-11)16(29)24-8-14(22)28/h3-6,10H,2,7-9H2,1H3,(H2,22,28)(H,24,29)(H2,23,25,26)
InChIKeyWWJLZWYSMIFAEC-UHFFFAOYSA-N
XLogP1.63
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615216
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615931
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616262
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111939708
methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111615237
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111977765
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111898456
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616010

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide (CID 111617954) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is WWJLZWYSMIFAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c1-2-23-17(26-9-15-27-13(10-30-15)18(19,20)21)25-7-11-3-5-12(6-4-11)16(29)24-8-14(22)28/h3-6,10H,2,7-9H2,1H3,(H2,22,28)(H,24,29)(H2,23,25,26).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 442.47 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111617954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).