1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea

C20H28N4O4S2 — CID 171665625

IUPAC1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea
SMILESCNS(=O)(=O)C1CC(CNC(=O)Nc2nc(C(C)(C)c3ccc(OC)cc3)cs2)C1
InChIInChI=1S/C20H28N4O4S2/c1-20(2,14-5-7-15(28-4)8-6-14)17-12-29-19(23-17)24-18(25)22-11-13-9-16(10-13)30(26,27)21-3/h5-8,12-13,16,21H,9-11H2,1-4H3,(H2,22,23,24,25)
InChIKeyHKOXPHIJPBOBIL-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.93
Rot. Bonds8

About 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea

1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea (PubChem CID 171665625) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea
PubChem CID171665625
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Name1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea
SMILESCNS(=O)(=O)C1CC(CNC(=O)Nc2nc(C(C)(C)c3ccc(OC)cc3)cs2)C1
InChIInChI=1S/C20H28N4O4S2/c1-20(2,14-5-7-15(28-4)8-6-14)17-12-29-19(23-17)24-18(25)22-11-13-9-16(10-13)30(26,27)21-3/h5-8,12-13,16,21H,9-11H2,1-4H3,(H2,22,23,24,25)
InChIKeyHKOXPHIJPBOBIL-UHFFFAOYSA-N
XLogP2.93
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea?
The IUPAC name of 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea (CID 171665625) is 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea?
The canonical SMILES for 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea is CNS(=O)(=O)C1CC(CNC(=O)Nc2nc(C(C)(C)c3ccc(OC)cc3)cs2)C1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea?
The InChIKey is HKOXPHIJPBOBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-20(2,14-5-7-15(28-4)8-6-14)17-12-29-19(23-17)24-18(25)22-11-13-9-16(10-13)30(26,27)21-3/h5-8,12-13,16,21H,9-11H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea?
1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea has a molecular weight of 452.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea is sourced from PubChem (CID 171665625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).