1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C19H20N4O3S — CID 87405826

IUPAC1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C19H20N4O3S/c1-25-9-10-26-16-4-2-3-14(11-16)12-21-18(24)23-19-22-17(13-27-19)15-5-7-20-8-6-15/h2-8,11,13H,9-10,12H2,1H3,(H2,21,22,23,24)
InChIKeyWWZHQXSBWHHZMU-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.55
Rot. Bonds8

About 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405826) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405826
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C19H20N4O3S/c1-25-9-10-26-16-4-2-3-14(11-16)12-21-18(24)23-19-22-17(13-27-19)15-5-7-20-8-6-15/h2-8,11,13H,9-10,12H2,1H3,(H2,21,22,23,24)
InChIKeyWWZHQXSBWHHZMU-UHFFFAOYSA-N
XLogP3.55
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405826) is 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is COCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is WWZHQXSBWHHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-25-9-10-26-16-4-2-3-14(11-16)12-21-18(24)23-19-22-17(13-27-19)15-5-7-20-8-6-15/h2-8,11,13H,9-10,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 384.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).