(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C18H24N4O5S — CID 146753782

IUPAC(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/C18H24N4O5S/c1-4-6-13(14-8-12(26-7-5-2)9-15(23)27-14)20-17(24)18(19)10-28-16(21-18)11(3)22-25/h5,8-9,13,25H,2,4,6-7,10,19H2,1,3H3,(H,20,24)/b22-11-/t13-,18+/m1/s1
InChIKeyRNXGAJIFWJHDEX-HLYBFYNGSA-N
MW408.48 g/mol
LogP1.81
Rot. Bonds9

About (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 146753782) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID146753782
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/C18H24N4O5S/c1-4-6-13(14-8-12(26-7-5-2)9-15(23)27-14)20-17(24)18(19)10-28-16(21-18)11(3)22-25/h5,8-9,13,25H,2,4,6-7,10,19H2,1,3H3,(H,20,24)/b22-11-/t13-,18+/m1/s1
InChIKeyRNXGAJIFWJHDEX-HLYBFYNGSA-N
XLogP1.81
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 146753782) is (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N\O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is RNXGAJIFWJHDEX-HLYBFYNGSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-4-6-13(14-8-12(26-7-5-2)9-15(23)27-14)20-17(24)18(19)10-28-16(21-18)11(3)22-25/h5,8-9,13,25H,2,4,6-7,10,19H2,1,3H3,(H,20,24)/b22-11-/t13-,18+/m1/s1.
What are the key properties of (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146753782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).