1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea

C23H29N3O2S — CID 46009747

About 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea

1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea (PubChem CID 46009747) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
• PubChem CID: 46009747
• Molecular Formula: C23H29N3O2S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.20
• IUPAC Name: 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
• SMILES: CC(C)CN(Cc1csc(COc2cccc3ccccc23)n1)C(=O)NC(C)C
• InChI: InChI=1S/C23H29N3O2S/c1-16(2)12-26(23(27)24-17(3)4)13-19-15-29-22(25-19)14-28-21-11-7-9-18-8-5-6-10-20(18)21/h5-11,15-17H,12-14H2,1-4H3,(H,24,27)
• InChIKey: JMBMQNFUHGZRBF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea?

The IUPAC name of 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea (CID 46009747) is 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea?

The canonical SMILES for 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea is CC(C)CN(Cc1csc(COc2cccc3ccccc23)n1)C(=O)NC(C)C.

What is the InChIKey of 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea?

The InChIKey is JMBMQNFUHGZRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16(2)12-26(23(27)24-17(3)4)13-19-15-29-22(25-19)14-28-21-11-7-9-18-8-5-6-10-20(18)21/h5-11,15-17H,12-14H2,1-4H3,(H,24,27).

What are the key properties of 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea?

1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea has a molecular weight of 411.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-1-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 46009747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).