1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C16H18N4O2S — CID 18564158

IUPAC1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1ccc(N2CC(NC(=O)Nc3nc(C)cs3)CC2=O)cc1
InChIInChI=1S/C16H18N4O2S/c1-10-3-5-13(6-4-10)20-8-12(7-14(20)21)18-15(22)19-16-17-11(2)9-23-16/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18,19,22)
InChIKeyJFGACSUMKNDJDX-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.69
Rot. Bonds3

About 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 18564158) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID18564158
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1ccc(N2CC(NC(=O)Nc3nc(C)cs3)CC2=O)cc1
InChIInChI=1S/C16H18N4O2S/c1-10-3-5-13(6-4-10)20-8-12(7-14(20)21)18-15(22)19-16-17-11(2)9-23-16/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18,19,22)
InChIKeyJFGACSUMKNDJDX-UHFFFAOYSA-N
XLogP2.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 18564158) is 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea is Cc1ccc(N2CC(NC(=O)Nc3nc(C)cs3)CC2=O)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is JFGACSUMKNDJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-3-5-13(6-4-10)20-8-12(7-14(20)21)18-15(22)19-16-17-11(2)9-23-16/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18,19,22).
What are the key properties of 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 330.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 18564158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).