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

C23H33N5O2S — CID 109455916

IUPAC3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C23H33N5O2S/c1-5-24-23(27(3)15-20-16-31-22(26-20)17(2)30-4)25-13-18-9-6-7-10-19(18)14-28-12-8-11-21(28)29/h6-7,9-10,16-17H,5,8,11-15H2,1-4H3,(H,24,25)
InChIKeyDWSATFYDWVUROK-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.57
Rot. Bonds9

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

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109455916) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID109455916
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C23H33N5O2S/c1-5-24-23(27(3)15-20-16-31-22(26-20)17(2)30-4)25-13-18-9-6-7-10-19(18)14-28-12-8-11-21(28)29/h6-7,9-10,16-17H,5,8,11-15H2,1-4H3,(H,24,25)
InChIKeyDWSATFYDWVUROK-UHFFFAOYSA-N
XLogP3.57
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.57
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-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109455269
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111271226
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109455613
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109455458
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109423460
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109455137
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455565
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456839
1-[4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109456575
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 109455916) is 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)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-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is DWSATFYDWVUROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-5-24-23(27(3)15-20-16-31-22(26-20)17(2)30-4)25-13-18-9-6-7-10-19(18)14-28-12-8-11-21(28)29/h6-7,9-10,16-17H,5,8,11-15H2,1-4H3,(H,24,25).
What are the key properties of 3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 443.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109455916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).