(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C36H50N6O10S2 — CID 163642434

IUPAC(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCOc1cc([C@@H](CC(C)C)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.COc1cc([C@@H](CC(C)C)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/2C18H25N3O5S/c2*1-10(2)6-13(14-7-12(25-5)8-15(22)26-14)19-17(23)18(4)9-27-16(20-18)11(3)21-24/h2*7-8,10,13,24H,6,9H2,1-5H3,(H,19,23)/b21-11+;21-11-/t2*13-,18+/m11/s1
InChIKeyIFKOLSFUWYIMAE-XATMKWBASA-N
MW790.96 g/mol
LogP5.21
Rot. Bonds14

About (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 163642434) has the molecular formula C36H50N6O10S2 and a molecular weight of 790.96 g/mol. Its IUPAC name is (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID163642434
Molecular FormulaC36H50N6O10S2
Molecular Weight790.96 g/mol
Exact Mass790.30
IUPAC Name(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCOc1cc([C@@H](CC(C)C)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.COc1cc([C@@H](CC(C)C)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/2C18H25N3O5S/c2*1-10(2)6-13(14-7-12(25-5)8-15(22)26-14)19-17(23)18(4)9-27-16(20-18)11(3)21-24/h2*7-8,10,13,24H,6,9H2,1-5H3,(H,19,23)/b21-11+;21-11-/t2*13-,18+/m11/s1
InChIKeyIFKOLSFUWYIMAE-XATMKWBASA-N
XLogP5.21
TPSA226.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 163642434) is (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is COc1cc([C@@H](CC(C)C)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.COc1cc([C@@H](CC(C)C)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is IFKOLSFUWYIMAE-XATMKWBASA-N. The full InChI is InChI=1S/2C18H25N3O5S/c2*1-10(2)6-13(14-7-12(25-5)8-15(22)26-14)19-17(23)18(4)9-27-16(20-18)11(3)21-24/h2*7-8,10,13,24H,6,9H2,1-5H3,(H,19,23)/b21-11+;21-11-/t2*13-,18+/m11/s1.
What are the key properties of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 790.96 g/mol, XLogP of 5.21, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)-3-methylbutyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163642434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).