1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea

C21H29ClN4O3S — CID 146146904

About 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea

1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 146146904) has the molecular formula C21H29ClN4O3S and a molecular weight of 453.01 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 146146904
• Molecular Formula: C21H29ClN4O3S
• Molecular Weight: 453.01 g/mol
• Exact Mass: 452.16
• IUPAC Name: 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea
• SMILES: CCC(CNC(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1)Oc1cccc(Cl)c1
• InChI: InChI=1S/C21H29ClN4O3S/c1-4-18(29-19-7-5-6-16(22)8-19)9-23-20(27)25-21-24-17(13-30-21)12-26-10-14(2)28-15(3)11-26/h5-8,13-15,18H,4,9-12H2,1-3H3,(H2,23,24,25,27)
• InChIKey: LJQPCOPASSJRHY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea (CID 146146904) is 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea is CCC(CNC(=O)Nc1nc(CN2CC(C)OC(C)C2)cs1)Oc1cccc(Cl)c1.

What is the InChIKey of 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea?

The InChIKey is LJQPCOPASSJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3S/c1-4-18(29-19-7-5-6-16(22)8-19)9-23-20(27)25-21-24-17(13-30-21)12-26-10-14(2)28-15(3)11-26/h5-8,13-15,18H,4,9-12H2,1-3H3,(H2,23,24,25,27).

What are the key properties of 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea?

1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 453.01 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenoxy)butyl]-3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 146146904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).