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

C20H33IN6OS — CID 109421483

IUPAC3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2nc(C)c(C)o2)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H32N6OS.HI/c1-14-15(2)27-19(23-14)12-26-8-6-17(7-9-26)10-22-20(21-4)25(5)11-18-13-28-16(3)24-18;/h13,17H,6-12H2,1-5H3,(H,21,22);1H
InChIKeyVQFXTOQUFGGRQW-UHFFFAOYSA-N
MW532.50 g/mol
LogP3.59
Rot. Bonds6

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

3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421483) has the molecular formula C20H33IN6OS and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421483
Molecular FormulaC20H33IN6OS
Molecular Weight532.50 g/mol
Exact Mass532.15
IUPAC Name3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(Cc2nc(C)c(C)o2)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H32N6OS.HI/c1-14-15(2)27-19(23-14)12-26-8-6-17(7-9-26)10-22-20(21-4)25(5)11-18-13-28-16(3)24-18;/h13,17H,6-12H2,1-5H3,(H,21,22);1H
InChIKeyVQFXTOQUFGGRQW-UHFFFAOYSA-N
XLogP3.59
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421420
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424481
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424595
1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420714
3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424487
3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423943
1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421639
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763436
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424588
2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111808321
1-butyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761360

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421483) is 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(Cc2nc(C)c(C)o2)CC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VQFXTOQUFGGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6OS.HI/c1-14-15(2)27-19(23-14)12-26-8-6-17(7-9-26)10-22-20(21-4)25(5)11-18-13-28-16(3)24-18;/h13,17H,6-12H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 532.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).