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

C17H25IN4O4S — CID 118475457

IUPAC2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide
SMILESCC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCOCC2)C(=O)I)cs1
InChIInChI=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)
InChIKeyWUZNSMQZEASXOP-UHFFFAOYSA-N
MW508.38 g/mol
LogP1.99
Rot. Bonds7

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 Name2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide
PubChem CID118475457
Molecular FormulaC17H25IN4O4S
Molecular Weight508.38 g/mol
Exact Mass508.06
IUPAC Name2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide
SMILESCC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCOCC2)C(=O)I)cs1
InChIInChI=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)
InChIKeyWUZNSMQZEASXOP-UHFFFAOYSA-N
XLogP1.99
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).