3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

C22H29N5OS2 — CID 109456562

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C22H29N5OS2/c1-6-23-22(27(4)13-18-14-29-20(26-18)16(3)28-5)24-12-19-15(2)25-21(30-19)17-10-8-7-9-11-17/h7-11,14,16H,6,12-13H2,1-5H3,(H,23,24)
InChIKeySTITXGQMDQDWIX-UHFFFAOYSA-N
MW443.64 g/mol
LogP4.88
Rot. Bonds8

About 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 109456562) has the molecular formula C22H29N5OS2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID109456562
Molecular FormulaC22H29N5OS2
Molecular Weight443.64 g/mol
Exact Mass443.18
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C22H29N5OS2/c1-6-23-22(27(4)13-18-14-29-20(26-18)16(3)28-5)24-12-19-15(2)25-21(30-19)17-10-8-7-9-11-17/h7-11,14,16H,6,12-13H2,1-5H3,(H,23,24)
InChIKeySTITXGQMDQDWIX-UHFFFAOYSA-N
XLogP4.88
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.88
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'}

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Related Compounds

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-(3-anilinopropyl)-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456626
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109455516
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456844
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxy-3-methylphenyl)methyl]-1-methylguanidine
CID 109455918
3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456627
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109455137
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456184
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 109455511
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855
N-[3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 109456830

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (CID 109456562) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1sc(-c2ccccc2)nc1C)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is STITXGQMDQDWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS2/c1-6-23-22(27(4)13-18-14-29-20(26-18)16(3)28-5)24-12-19-15(2)25-21(30-19)17-10-8-7-9-11-17/h7-11,14,16H,6,12-13H2,1-5H3,(H,23,24).
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 443.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 109456562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).