1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea

C22H26N4O5S2 — CID 71548661

IUPAC1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCN(CC)C(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(O)cc3)c2)s1
InChIInChI=1S/C22H26N4O5S2/c1-5-26(6-2)22(28)24-21-23-14(3)20(32-21)15-7-12-18(31-4)19(13-15)33(29,30)25-16-8-10-17(27)11-9-16/h7-13,25,27H,5-6H2,1-4H3,(H,23,24,28)
InChIKeyIEWAGVMYKOBRKR-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.51
Rot. Bonds8

About 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea

1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 71548661) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID71548661
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCN(CC)C(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(O)cc3)c2)s1
InChIInChI=1S/C22H26N4O5S2/c1-5-26(6-2)22(28)24-21-23-14(3)20(32-21)15-7-12-18(31-4)19(13-15)33(29,30)25-16-8-10-17(27)11-9-16/h7-13,25,27H,5-6H2,1-4H3,(H,23,24,28)
InChIKeyIEWAGVMYKOBRKR-UHFFFAOYSA-N
XLogP4.51
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 71549649
1-tert-butyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 71548663
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylacetamide
CID 89493780
2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 123508032
5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane
CID 165078762
N-[5-[3-[(3-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71549510
N-[5-[3-[[4-hydroxy-3-(2-methylpropyl)phenyl]sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 154677931
2-cyclopentyl-N-[5-[3-[(3-hydroxy-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121452726
[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
CID 71549228
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 155055805

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea (CID 71548661) is 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea is CCN(CC)C(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(O)cc3)c2)s1.
What is the InChIKey of 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is IEWAGVMYKOBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-5-26(6-2)22(28)24-21-23-14(3)20(32-21)15-7-12-18(31-4)19(13-15)33(29,30)25-16-8-10-17(27)11-9-16/h7-13,25,27H,5-6H2,1-4H3,(H,23,24,28).
What are the key properties of 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea?
1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 490.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 71548661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).