1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea

C21H20N8O5S3 — CID 67057331

IUPAC1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea
SMILESCCNC(=O)Nc1ncc(-c2cncc(S(N)(=O)=O)c2)c(-c2nc(-c3ccccn3)cs2)c1S(N)(=O)=O
InChIInChI=1S/C21H20N8O5S3/c1-2-25-21(30)29-19-18(37(23,33)34)17(20-28-16(11-35-20)15-5-3-4-6-26-15)14(10-27-19)12-7-13(9-24-8-12)36(22,31)32/h3-11H,2H2,1H3,(H2,22,31,32)(H2,23,33,34)(H2,25,27,29,30)
InChIKeyYJCZYWNHUJYYMH-UHFFFAOYSA-N
MW560.64 g/mol
LogP1.77
Rot. Bonds7

About 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea

1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea (PubChem CID 67057331) has the molecular formula C21H20N8O5S3 and a molecular weight of 560.64 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea
PubChem CID67057331
Molecular FormulaC21H20N8O5S3
Molecular Weight560.64 g/mol
Exact Mass560.07
IUPAC Name1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea
SMILESCCNC(=O)Nc1ncc(-c2cncc(S(N)(=O)=O)c2)c(-c2nc(-c3ccccn3)cs2)c1S(N)(=O)=O
InChIInChI=1S/C21H20N8O5S3/c1-2-25-21(30)29-19-18(37(23,33)34)17(20-28-16(11-35-20)15-5-3-4-6-26-15)14(10-27-19)12-7-13(9-24-8-12)36(22,31)32/h3-11H,2H2,1H3,(H2,22,31,32)(H2,23,33,34)(H2,25,27,29,30)
InChIKeyYJCZYWNHUJYYMH-UHFFFAOYSA-N
XLogP1.77
TPSA213.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea (CID 67057331) is 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea is CCNC(=O)Nc1ncc(-c2cncc(S(N)(=O)=O)c2)c(-c2nc(-c3ccccn3)cs2)c1S(N)(=O)=O.
What is the InChIKey of 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea?
The InChIKey is YJCZYWNHUJYYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O5S3/c1-2-25-21(30)29-19-18(37(23,33)34)17(20-28-16(11-35-20)15-5-3-4-6-26-15)14(10-27-19)12-7-13(9-24-8-12)36(22,31)32/h3-11H,2H2,1H3,(H2,22,31,32)(H2,23,33,34)(H2,25,27,29,30).
What are the key properties of 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea?
1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea has a molecular weight of 560.64 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-2-pyridinyl]urea is sourced from PubChem (CID 67057331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).