N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide

C17H20F3N5OS — CID 111616692

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H20F3N5OS/c1-21-16(23-9-14-24-13(10-27-14)17(18,19)20)22-8-11-4-6-12(7-5-11)15(26)25(2)3/h4-7,10H,8-9H2,1-3H3,(H2,21,22,23)
InChIKeyBSCHBZQTILBZLL-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.73
Rot. Bonds5

About N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111616692) has the molecular formula C17H20F3N5OS and a molecular weight of 399.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111616692
Molecular FormulaC17H20F3N5OS
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C17H20F3N5OS/c1-21-16(23-9-14-24-13(10-27-14)17(18,19)20)22-8-11-4-6-12(7-5-11)15(26)25(2)3/h4-7,10H,8-9H2,1-3H3,(H2,21,22,23)
InChIKeyBSCHBZQTILBZLL-UHFFFAOYSA-N
XLogP2.73
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617870
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617469
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111689362
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111689361
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615203
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617685
N-ethyl-3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111615643
ethyl 4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687685
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617511
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617667

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111616692) is N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is BSCHBZQTILBZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5OS/c1-21-16(23-9-14-24-13(10-27-14)17(18,19)20)22-8-11-4-6-12(7-5-11)15(26)25(2)3/h4-7,10H,8-9H2,1-3H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 399.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111616692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).