2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide

C17H25IN4O4S — CID 118475457

About 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide

2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide (PubChem CID 118475457) has the molecular formula C17H25IN4O4S and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide.

Molecular Properties

• Compound Name: 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide
• PubChem CID: 118475457
• Molecular Formula: C17H25IN4O4S
• Molecular Weight: 508.38 g/mol
• Exact Mass: 508.06
• IUPAC Name: 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCOCC2)C(=O)I)cs1
• InChI: InChI=1S/C17H25IN4O4S/c1-11(2)16-19-12(10-27-16)9-21(3)17(25)20-13(15(18)24)8-14(23)22-4-6-26-7-5-22/h10-11,13H,4-9H2,1-3H3,(H,20,25)
• InChIKey: WUZNSMQZEASXOP-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide?

The IUPAC name of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide (CID 118475457) is 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide.

What is the SMILES notation for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide?

The canonical SMILES for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide is CC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCOCC2)C(=O)I)cs1.

What is the InChIKey of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide?

The InChIKey is WUZNSMQZEASXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN4O4S/c1-11(2)16-19-12(10-27-16)9-21(3)17(25)20-13(15(18)24)8-14(23)22-4-6-26-7-5-22/h10-11,13H,4-9H2,1-3H3,(H,20,25).

What are the key properties of 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide?

2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide has a molecular weight of 508.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide is sourced from PubChem (CID 118475457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).