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

C17H22FN5OS — CID 109422706

IUPACN-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1F)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H22FN5OS/c1-12-22-13(11-25-12)10-23(3)17(19-2)21-9-8-20-16(24)14-6-4-5-7-15(14)18/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyPFEYFXHNSLTWMP-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.03
Rot. Bonds6

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

N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide (PubChem CID 109422706) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
PubChem CID109422706
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC NameN-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1F)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H22FN5OS/c1-12-22-13(11-25-12)10-23(3)17(19-2)21-9-8-20-16(24)14-6-4-5-7-15(14)18/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyPFEYFXHNSLTWMP-UHFFFAOYSA-N
XLogP2.03
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.03
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-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420808
N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 109420776
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 109420775

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide (CID 109422706) is N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide is C/N=C(/NCCNC(=O)c1ccccc1F)N(C)Cc1csc(C)n1.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
The InChIKey is PFEYFXHNSLTWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-12-22-13(11-25-12)10-23(3)17(19-2)21-9-8-20-16(24)14-6-4-5-7-15(14)18/h4-7,11H,8-10H2,1-3H3,(H,19,21)(H,20,24).
What are the key properties of N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide has a molecular weight of 363.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 109422706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).