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

C15H27N5OS — CID 109420958

IUPACN-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H27N5OS/c1-11-19-12(10-22-11)9-20(6)14(16-5)18-8-7-17-13(21)15(2,3)4/h10H,7-9H2,1-6H3,(H,16,18)(H,17,21)
InChIKeyYZJZEAFPSUTYSX-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.62
Rot. Bonds5

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

N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 109420958) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID109420958
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC NameN-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H27N5OS/c1-11-19-12(10-22-11)9-20(6)14(16-5)18-8-7-17-13(21)15(2,3)4/h10H,7-9H2,1-6H3,(H,16,18)(H,17,21)
InChIKeyYZJZEAFPSUTYSX-UHFFFAOYSA-N
XLogP1.62
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.62
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

3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109421546
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109422706
1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423892
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
3-[2-(4-tert-butylphenyl)sulfonylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420806

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]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 109420958) is N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is C/N=C(\NCCNC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is YZJZEAFPSUTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-11-19-12(10-22-11)9-20(6)14(16-5)18-8-7-17-13(21)15(2,3)4/h10H,7-9H2,1-6H3,(H,16,18)(H,17,21).
What are the key properties of N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 325.48 g/mol, XLogP of 1.62, 5 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 109420958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).