3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea

C20H23N5O4S2 — CID 18344810

IUPAC3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea
SMILESCCOc1ccc(NC(=O)N(Cc2ccccn2)c2nc(C)c(S(=O)(=O)NC)s2)cc1
InChIInChI=1S/C20H23N5O4S2/c1-4-29-17-10-8-15(9-11-17)24-19(26)25(13-16-7-5-6-12-22-16)20-23-14(2)18(30-20)31(27,28)21-3/h5-12,21H,4,13H2,1-3H3,(H,24,26)
InChIKeyYHJRIDVABYNIBQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.39
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea

3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea (PubChem CID 18344810) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea
PubChem CID18344810
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea
SMILESCCOc1ccc(NC(=O)N(Cc2ccccn2)c2nc(C)c(S(=O)(=O)NC)s2)cc1
InChIInChI=1S/C20H23N5O4S2/c1-4-29-17-10-8-15(9-11-17)24-19(26)25(13-16-7-5-6-12-22-16)20-23-14(2)18(30-20)31(27,28)21-3/h5-12,21H,4,13H2,1-3H3,(H,24,26)
InChIKeyYHJRIDVABYNIBQ-UHFFFAOYSA-N
XLogP3.39
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea (CID 18344810) is 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea is CCOc1ccc(NC(=O)N(Cc2ccccn2)c2nc(C)c(S(=O)(=O)NC)s2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea?
The InChIKey is YHJRIDVABYNIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-4-29-17-10-8-15(9-11-17)24-19(26)25(13-16-7-5-6-12-22-16)20-23-14(2)18(30-20)31(27,28)21-3/h5-12,21H,4,13H2,1-3H3,(H,24,26).
What are the key properties of 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea?
3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea has a molecular weight of 461.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 18344810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).