3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C16H26IN5OS — CID 109421395

IUPAC3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c(C)noc1C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H25N5OS.HI/c1-11-15(12(2)22-20-11)7-6-8-18-16(17-4)21(5)9-14-10-23-13(3)19-14;/h10H,6-9H2,1-5H3,(H,17,18);1H
InChIKeyDIUQWKORCORLFA-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.31
Rot. Bonds6

About 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421395) has the molecular formula C16H26IN5OS and a molecular weight of 463.39 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421395
Molecular FormulaC16H26IN5OS
Molecular Weight463.39 g/mol
Exact Mass463.09
IUPAC Name3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c(C)noc1C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H25N5OS.HI/c1-11-15(12(2)22-20-11)7-6-8-18-16(17-4)21(5)9-14-10-23-13(3)19-14;/h10H,6-9H2,1-5H3,(H,17,18);1H
InChIKeyDIUQWKORCORLFA-UHFFFAOYSA-N
XLogP3.31
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
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
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
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421395) is 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCc1c(C)noc1C)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DIUQWKORCORLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS.HI/c1-11-15(12(2)22-20-11)7-6-8-18-16(17-4)21(5)9-14-10-23-13(3)19-14;/h10H,6-9H2,1-5H3,(H,17,18);1H.
What are the key properties of 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 463.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).