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

C40H58N6O10S2 — CID 163550955

IUPAC(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.CCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/2C20H29N3O5S/c2*1-5-7-9-27-14-10-16(28-17(24)11-14)15(8-6-2)21-19(25)20(4)12-29-18(22-20)13(3)23-26/h2*10-11,15,26H,5-9,12H2,1-4H3,(H,21,25)/b23-13+;23-13-/t2*15-,20+/m11/s1
InChIKeyFJAMGSOVNYHTQF-BQIMRJATSA-N
MW847.07 g/mol
LogP7.06
Rot. Bonds20

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

(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 163550955) has the molecular formula C40H58N6O10S2 and a molecular weight of 847.07 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID163550955
Molecular FormulaC40H58N6O10S2
Molecular Weight847.07 g/mol
Exact Mass846.37
IUPAC Name(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.CCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/2C20H29N3O5S/c2*1-5-7-9-27-14-10-16(28-17(24)11-14)15(8-6-2)21-19(25)20(4)12-29-18(22-20)13(3)23-26/h2*10-11,15,26H,5-9,12H2,1-4H3,(H,21,25)/b23-13+;23-13-/t2*15-,20+/m11/s1
InChIKeyFJAMGSOVNYHTQF-BQIMRJATSA-N
XLogP7.06
TPSA226.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 163550955) is (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.CCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is FJAMGSOVNYHTQF-BQIMRJATSA-N. The full InChI is InChI=1S/2C20H29N3O5S/c2*1-5-7-9-27-14-10-16(28-17(24)11-14)15(8-6-2)21-19(25)20(4)12-29-18(22-20)13(3)23-26/h2*10-11,15,26H,5-9,12H2,1-4H3,(H,21,25)/b23-13+;23-13-/t2*15-,20+/m11/s1.
What are the key properties of (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 847.07 g/mol, XLogP of 7.06, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163550955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).