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

C18H18N4O2S — CID 87405962

IUPAC1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc(CN(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-22(11-13-4-3-5-15(10-13)24-2)18(23)21-17-20-16(12-25-17)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,23)
InChIKeyRQKKDDPVAKBRAI-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.88
Rot. Bonds5

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

1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405962) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405962
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cccc(CN(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-22(11-13-4-3-5-15(10-13)24-2)18(23)21-17-20-16(12-25-17)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,23)
InChIKeyRQKKDDPVAKBRAI-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405962) is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is COc1cccc(CN(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is RQKKDDPVAKBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22(11-13-4-3-5-15(10-13)24-2)18(23)21-17-20-16(12-25-17)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,23).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 354.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).