2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C17H26IN5O3S — CID 111584776

IUPAC2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H25N5O3S.HI/c1-12(2)16-9-14(25-22-16)11-21-17(18-3)20-10-13-6-5-7-15(8-13)26(23,24)19-4;/h5-9,12,19H,10-11H2,1-4H3,(H2,18,20,21);1H
InChIKeyNJEPXITWOIZILG-UHFFFAOYSA-N
MW507.40 g/mol
LogP2.19
Rot. Bonds7

About 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584776) has the molecular formula C17H26IN5O3S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584776
Molecular FormulaC17H26IN5O3S
Molecular Weight507.40 g/mol
Exact Mass507.08
IUPAC Name2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H25N5O3S.HI/c1-12(2)16-9-14(25-22-16)11-21-17(18-3)20-10-13-6-5-7-15(8-13)26(23,24)19-4;/h5-9,12,19H,10-11H2,1-4H3,(H2,18,20,21);1H
InChIKeyNJEPXITWOIZILG-UHFFFAOYSA-N
XLogP2.19
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
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

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111586650
1-(furan-2-ylmethyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110933933
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585663
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
CID 111584400
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587557
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111585919
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111585245
N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111585301

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584776) is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is NJEPXITWOIZILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S.HI/c1-12(2)16-9-14(25-22-16)11-21-17(18-3)20-10-13-6-5-7-15(8-13)26(23,24)19-4;/h5-9,12,19H,10-11H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).