1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine

C25H27N5O4S — CID 139707644

IUPAC1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(CCOCCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C25H27N5O4S/c1-33-21-9-5-2-6-17(21)10-12-27-24(26)29-25-28-18(16-35-25)11-14-34-15-13-30-22(31)19-7-3-4-8-20(19)23(30)32/h2-9,16H,10-15H2,1H3,(H3,26,27,28,29)
InChIKeyZSWQYDPYWDYWCL-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.98
Rot. Bonds11

About 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine

1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 139707644) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID139707644
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(CCOCCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C25H27N5O4S/c1-33-21-9-5-2-6-17(21)10-12-27-24(26)29-25-28-18(16-35-25)11-14-34-15-13-30-22(31)19-7-3-4-8-20(19)23(30)32/h2-9,16H,10-15H2,1H3,(H3,26,27,28,29)
InChIKeyZSWQYDPYWDYWCL-UHFFFAOYSA-N
XLogP2.98
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
CID 139729799
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
CID 67808397
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-3-yl]methyl]acetamide
CID 139700349
1-(2-methoxyphenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041271
ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate
CID 139700352
N-[4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-oxo-3H-pyridine-3-carboxamide
CID 74825048
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3336196
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18567652
3,5-dimethoxy-N-[4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 26841940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine (CID 139707644) is 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine is COc1ccccc1CC/N=C(\N)Nc1nc(CCOCCN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is ZSWQYDPYWDYWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-21-9-5-2-6-17(21)10-12-27-24(26)29-25-28-18(16-35-25)11-14-34-15-13-30-22(31)19-7-3-4-8-20(19)23(30)32/h2-9,16H,10-15H2,1H3,(H3,26,27,28,29).
What are the key properties of 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine?
1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 493.59 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 139707644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).