1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C15H23N5OS — CID 94047921

About 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 94047921) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• PubChem CID: 94047921
• Molecular Formula: C15H23N5OS
• Molecular Weight: 321.45 g/mol
• Exact Mass: 321.16
• IUPAC Name: 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• SMILES: Cc1cc(C)n(C[C@H](C)CNC(=O)NCc2csc(C)n2)n1
• InChI: InChI=1S/C15H23N5OS/c1-10(8-20-12(3)5-11(2)19-20)6-16-15(21)17-7-14-9-22-13(4)18-14/h5,9-10H,6-8H2,1-4H3,(H2,16,17,21)/t10-/m1/s1
• InChIKey: JTPUPHXVBODCOT-SNVBAGLBSA-N
• XLogP: 2.40
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.45
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

The IUPAC name of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 94047921) is 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

The canonical SMILES for 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1cc(C)n(C[C@H](C)CNC(=O)NCc2csc(C)n2)n1.

What is the InChIKey of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

The InChIKey is JTPUPHXVBODCOT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H23N5OS/c1-10(8-20-12(3)5-11(2)19-20)6-16-15(21)17-7-14-9-22-13(4)18-14/h5,9-10H,6-8H2,1-4H3,(H2,16,17,21)/t10-/m1/s1.

What are the key properties of 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?

1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 321.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 94047921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).