1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea

C20H29N3O3S — CID 46009675

About 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea

1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea (PubChem CID 46009675) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
• PubChem CID: 46009675
• Molecular Formula: C20H29N3O3S
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.19
• IUPAC Name: 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
• SMILES: COCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N3O3S/c1-15(2)21-20(24)23(9-6-10-25-4)12-17-14-27-19(22-17)13-26-18-8-5-7-16(3)11-18/h5,7-8,11,14-15H,6,9-10,12-13H2,1-4H3,(H,21,24)
• InChIKey: DCSDRRRUEROOJM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea (CID 46009675) is 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea is COCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)C.

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

The InChIKey is DCSDRRRUEROOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)21-20(24)23(9-6-10-25-4)12-17-14-27-19(22-17)13-26-18-8-5-7-16(3)11-18/h5,7-8,11,14-15H,6,9-10,12-13H2,1-4H3,(H,21,24).

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

1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea has a molecular weight of 391.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 46009675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).