1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea

C17H22N4OS — CID 86986794

IUPAC1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCc1csc(NC(=O)N(C)Cc2ccccc2N2CCCC2)n1
InChIInChI=1S/C17H22N4OS/c1-13-12-23-16(18-13)19-17(22)20(2)11-14-7-3-4-8-15(14)21-9-5-6-10-21/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,19,22)
InChIKeyLGAIRUQDWWFUKB-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.72
Rot. Bonds4

About 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea

1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 86986794) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID86986794
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCc1csc(NC(=O)N(C)Cc2ccccc2N2CCCC2)n1
InChIInChI=1S/C17H22N4OS/c1-13-12-23-16(18-13)19-17(22)20(2)11-14-7-3-4-8-15(14)21-9-5-6-10-21/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,19,22)
InChIKeyLGAIRUQDWWFUKB-UHFFFAOYSA-N
XLogP3.72
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea (CID 86986794) is 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea is Cc1csc(NC(=O)N(C)Cc2ccccc2N2CCCC2)n1.
What is the InChIKey of 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is LGAIRUQDWWFUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-12-23-16(18-13)19-17(22)20(2)11-14-7-3-4-8-15(14)21-9-5-6-10-21/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,19,22).
What are the key properties of 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea?
1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 330.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 86986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).