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

C18H18N4O2S — CID 67450910

IUPAC3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc(CNC(=O)N(C)c2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-22(17(23)20-11-13-4-3-5-15(10-13)24-2)18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,23)
InChIKeyDPJRGWXPXGPHGL-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.56
Rot. Bonds5

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

3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 67450910) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID67450910
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc(CNC(=O)N(C)c2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-22(17(23)20-11-13-4-3-5-15(10-13)24-2)18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,23)
InChIKeyDPJRGWXPXGPHGL-UHFFFAOYSA-N
XLogP3.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 67450910) is 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is COc1cccc(CNC(=O)N(C)c2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is DPJRGWXPXGPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22(17(23)20-11-13-4-3-5-15(10-13)24-2)18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,23).
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 354.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1-methyl-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 67450910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).