N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide

C21H26ClN3O3S — CID 10137881

About N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide

N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 10137881) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide
• PubChem CID: 10137881
• Molecular Formula: C21H26ClN3O3S
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.14
• IUPAC Name: N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide
• SMILES: CCOCN(C(=O)Cc1ccc2oc(CC(C)C)nc2c1)c1snc(CC)c1Cl
• InChI: InChI=1S/C21H26ClN3O3S/c1-5-15-20(22)21(29-24-15)25(12-27-6-2)19(26)11-14-7-8-17-16(10-14)23-18(28-17)9-13(3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3
• InChIKey: SZLKGOOAPMEERU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide?

The IUPAC name of N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide (CID 10137881) is N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide.

What is the SMILES notation for N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide?

The canonical SMILES for N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide is CCOCN(C(=O)Cc1ccc2oc(CC(C)C)nc2c1)c1snc(CC)c1Cl.

What is the InChIKey of N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide?

The InChIKey is SZLKGOOAPMEERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-5-15-20(22)21(29-24-15)25(12-27-6-2)19(26)11-14-7-8-17-16(10-14)23-18(28-17)9-13(3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3.

What are the key properties of N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide?

N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 435.98 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-ethyl-1,2-thiazol-5-yl)-N-(ethoxymethyl)-2-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 10137881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).