1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea

C28H30N4O4S2 — CID 18344727

IUPAC1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea
SMILESCCOc1ccc(NC(=O)N(CCc2ccccc2)c2nc(C)c(S(=O)(=O)NCc3ccccc3)s2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-3-36-25-16-14-24(15-17-25)31-27(33)32(19-18-22-10-6-4-7-11-22)28-30-21(2)26(37-28)38(34,35)29-20-23-12-8-5-9-13-23/h4-17,29H,3,18-20H2,1-2H3,(H,31,33)
InChIKeyGKPOJLJTIHDNBJ-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.61
Rot. Bonds11

About 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea

1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 18344727) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea
PubChem CID18344727
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC Name1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea
SMILESCCOc1ccc(NC(=O)N(CCc2ccccc2)c2nc(C)c(S(=O)(=O)NCc3ccccc3)s2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-3-36-25-16-14-24(15-17-25)31-27(33)32(19-18-22-10-6-4-7-11-22)28-30-21(2)26(37-28)38(34,35)29-20-23-12-8-5-9-13-23/h4-17,29H,3,18-20H2,1-2H3,(H,31,33)
InChIKeyGKPOJLJTIHDNBJ-UHFFFAOYSA-N
XLogP5.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]urea
CID 18344804
1-[2-(dimethylamino)ethyl]-1-[5-(dimethylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 18344657
3-(4-ethoxyphenyl)-1-methyl-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]urea
CID 18344825
1-[5-(dimethylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 18344757
2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-phenylethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 5042527
1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)urea
CID 142015971
N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-N-(2-phenylethyl)-2-(4-phenylphenyl)acetamide
CID 21051326
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818923
N-(4-ethoxyphenyl)-N'-[(E)-4-phenylbutan-2-ylideneamino]oxamide
CID 7700055
4-ethoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 3601253
N-[(4-ethoxyphenyl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151894

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea (CID 18344727) is 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea is CCOc1ccc(NC(=O)N(CCc2ccccc2)c2nc(C)c(S(=O)(=O)NCc3ccccc3)s2)cc1.
What is the InChIKey of 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?
The InChIKey is GKPOJLJTIHDNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-3-36-25-16-14-24(15-17-25)31-27(33)32(19-18-22-10-6-4-7-11-22)28-30-21(2)26(37-28)38(34,35)29-20-23-12-8-5-9-13-23/h4-17,29H,3,18-20H2,1-2H3,(H,31,33).
What are the key properties of 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea?
1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 550.71 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 18344727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).