1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

C20H26N6OS — CID 111656352

IUPAC1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C20H26N6OS/c1-4-21-19(23-14-20(2,27)16-10-24-26(3)12-16)22-11-18-25-17(13-28-18)15-8-6-5-7-9-15/h5-10,12-13,27H,4,11,14H2,1-3H3,(H2,21,22,23)
InChIKeyFFNCPYUMCDYJTF-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.51
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111656352) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111656352
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C20H26N6OS/c1-4-21-19(23-14-20(2,27)16-10-24-26(3)12-16)22-11-18-25-17(13-28-18)15-8-6-5-7-9-15/h5-10,12-13,27H,4,11,14H2,1-3H3,(H2,21,22,23)
InChIKeyFFNCPYUMCDYJTF-UHFFFAOYSA-N
XLogP2.51
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.51
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109416855
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111672079
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111655810
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374
1-(2-ethoxyethyl)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111895605
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-prop-2-enylguanidine
CID 110983182
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657220

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111656352) is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is FFNCPYUMCDYJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-4-21-19(23-14-20(2,27)16-10-24-26(3)12-16)22-11-18-25-17(13-28-18)15-8-6-5-7-9-15/h5-10,12-13,27H,4,11,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 398.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111656352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).