N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C20H30IN5OS — CID 111531754

IUPACN-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCC(=O)N(C)Cc2ccccc2)s1.I
InChIInChI=1S/C20H29N5OS.HI/c1-4-17-14-24-18(27-17)10-12-22-20(21-2)23-13-11-19(26)25(3)15-16-8-6-5-7-9-16;/h5-9,14H,4,10-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBLLFPXBVXWCWAJ-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.08
Rot. Bonds9

About N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111531754) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111531754
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC NameN-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCC(=O)N(C)Cc2ccccc2)s1.I
InChIInChI=1S/C20H29N5OS.HI/c1-4-17-14-24-18(27-17)10-12-22-20(21-2)23-13-11-19(26)25(3)15-16-8-6-5-7-9-16;/h5-9,14H,4,10-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBLLFPXBVXWCWAJ-UHFFFAOYSA-N
XLogP3.08
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111532358
N-benzyl-N-ethyl-2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111532754
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
N-benzyl-N-methyl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969789
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111533679
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111531982
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111514406
N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533666
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111531754) is N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCc1cnc(CCN/C(=N\C)NCCC(=O)N(C)Cc2ccccc2)s1.I.
What is the InChIKey of N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is BLLFPXBVXWCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-4-17-14-24-18(27-17)10-12-22-20(21-2)23-13-11-19(26)25(3)15-16-8-6-5-7-9-16;/h5-9,14H,4,10-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111531754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).