N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide

C17H32IN5O2S — CID 109454557

IUPACN-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C17H31N5O2S.HI/c1-7-12(2)20-15(23)8-9-19-17(18-4)22(5)10-14-11-25-16(21-14)13(3)24-6;/h11-13H,7-10H2,1-6H3,(H,18,19)(H,20,23);1H
InChIKeyJIWDZUYKTZOHEY-UHFFFAOYSA-N
MW497.45 g/mol
LogP2.78
Rot. Bonds9

About N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109454557) has the molecular formula C17H32IN5O2S and a molecular weight of 497.45 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109454557
Molecular FormulaC17H32IN5O2S
Molecular Weight497.45 g/mol
Exact Mass497.13
IUPAC NameN-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C17H31N5O2S.HI/c1-7-12(2)20-15(23)8-9-19-17(18-4)22(5)10-14-11-25-16(21-14)13(3)24-6;/h11-13H,7-10H2,1-6H3,(H,18,19)(H,20,23);1H
InChIKeyJIWDZUYKTZOHEY-UHFFFAOYSA-N
XLogP2.78
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109454571
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 109456675
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
2-cyclopentyl-N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]acetamide
CID 109455744
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109421546

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide (CID 109454557) is N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is JIWDZUYKTZOHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S.HI/c1-7-12(2)20-15(23)8-9-19-17(18-4)22(5)10-14-11-25-16(21-14)13(3)24-6;/h11-13H,7-10H2,1-6H3,(H,18,19)(H,20,23);1H.
What are the key properties of N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109454557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).