1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C15H25N3O2S — CID 71868473

About 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 71868473) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
• PubChem CID: 71868473
• Molecular Formula: C15H25N3O2S
• Molecular Weight: 311.45 g/mol
• Exact Mass: 311.17
• IUPAC Name: 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
• SMILES: COC1(C)CC(N(C)C(=O)NCc2cnc(C)s2)C1(C)C
• InChI: InChI=1S/C15H25N3O2S/c1-10-16-8-11(21-10)9-17-13(19)18(5)12-7-15(4,20-6)14(12,2)3/h8,12H,7,9H2,1-6H3,(H,17,19)
• InChIKey: MSCWENXQIRGOJT-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.45
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

The IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 71868473) is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

What is the SMILES notation for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

The canonical SMILES for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is COC1(C)CC(N(C)C(=O)NCc2cnc(C)s2)C1(C)C.

What is the InChIKey of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

The InChIKey is MSCWENXQIRGOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-10-16-8-11(21-10)9-17-13(19)18(5)12-7-15(4,20-6)14(12,2)3/h8,12H,7,9H2,1-6H3,(H,17,19).

What are the key properties of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?

1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 311.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 71868473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).