3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C16H29N5OS — CID 109421480

IUPAC3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(N(C)C)CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H29N5OS/c1-13-19-14(11-23-13)10-21(5)15(17-2)18-12-16(20(3)4)6-8-22-9-7-16/h11H,6-10,12H2,1-5H3,(H,17,18)
InChIKeyJZIXONHNPHFIGH-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.57
Rot. Bonds5

About 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421480) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421480
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1(N(C)C)CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H29N5OS/c1-13-19-14(11-23-13)10-21(5)15(17-2)18-12-16(20(3)4)6-8-22-9-7-16/h11H,6-10,12H2,1-5H3,(H,17,18)
InChIKeyJZIXONHNPHFIGH-UHFFFAOYSA-N
XLogP1.57
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425132
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 109422121
1,2-dimethyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424438
3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423439
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 109421030
3-[[1-(2-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422738
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119160127
3-ethyl-1-methyl-2-[(4-methylsulfonyloxan-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425211
3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422741
1,2-dimethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420865
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421480) is 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC1(N(C)C)CCOCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is JZIXONHNPHFIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-13-19-14(11-23-13)10-21(5)15(17-2)18-12-16(20(3)4)6-8-22-9-7-16/h11H,6-10,12H2,1-5H3,(H,17,18).
What are the key properties of 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 339.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).