1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine

C16H29N5OS — CID 109421030

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCCCN1CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H29N5OS/c1-14-19-15(13-23-14)12-20(3)16(17-2)18-6-4-5-7-21-8-10-22-11-9-21/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyDXLUZRPJOIPDEW-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.57
Rot. Bonds7

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 109421030) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID109421030
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCCCN1CCOCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H29N5OS/c1-14-19-15(13-23-14)12-20(3)16(17-2)18-6-4-5-7-21-8-10-22-11-9-21/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyDXLUZRPJOIPDEW-UHFFFAOYSA-N
XLogP1.57
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-piperidin-1-ylpentyl)guanidine
CID 109424972
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422246
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109425010
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109424333
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420808
1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421043
1,2-dimethyl-3-[4-(2-methylimidazol-1-yl)butyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420773
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine (CID 109421030) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(/NCCCCN1CCOCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is DXLUZRPJOIPDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-14-19-15(13-23-14)12-20(3)16(17-2)18-6-4-5-7-21-8-10-22-11-9-21/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 339.51 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 109421030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).