3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C19H27N5OS — CID 111670184

IUPAC3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1scnc1C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C19H27N5OS/c1-5-20-19(22-12-17-14(2)23-13-26-17)21-10-9-15-7-6-8-16(11-15)18(25)24(3)4/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyRKKVSYGBEOEJIE-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.45
Rot. Bonds7

About 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670184) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670184
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1scnc1C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C19H27N5OS/c1-5-20-19(22-12-17-14(2)23-13-26-17)21-10-9-15-7-6-8-16(11-15)18(25)24(3)4/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyRKKVSYGBEOEJIE-UHFFFAOYSA-N
XLogP2.45
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.45
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

3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670274
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111589774
3-[2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670400
3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669693
3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667870
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669978

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670184) is 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1scnc1C)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is RKKVSYGBEOEJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-5-20-19(22-12-17-14(2)23-13-26-17)21-10-9-15-7-6-8-16(11-15)18(25)24(3)4/h6-8,11,13H,5,9-10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 373.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).