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

C46H70N6O10S2 — CID 163647980

IUPAC(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.CCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/2C23H35N3O5S/c2*1-5-7-8-9-10-12-30-17-13-19(31-20(27)14-17)18(11-6-2)24-22(28)23(4)15-32-21(25-23)16(3)26-29/h2*13-14,18,29H,5-12,15H2,1-4H3,(H,24,28)/b26-16+;26-16-/t2*18-,23+/m11/s1
InChIKeyIJWIQMFDUVIBCO-UWEKYGBYSA-N
MW931.23 g/mol
LogP9.40
Rot. Bonds26

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

(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 163647980) has the molecular formula C46H70N6O10S2 and a molecular weight of 931.23 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID163647980
Molecular FormulaC46H70N6O10S2
Molecular Weight931.23 g/mol
Exact Mass930.46
IUPAC Name(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.CCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/2C23H35N3O5S/c2*1-5-7-8-9-10-12-30-17-13-19(31-20(27)14-17)18(11-6-2)24-22(28)23(4)15-32-21(25-23)16(3)26-29/h2*13-14,18,29H,5-12,15H2,1-4H3,(H,24,28)/b26-16+;26-16-/t2*18-,23+/m11/s1
InChIKeyIJWIQMFDUVIBCO-UWEKYGBYSA-N
XLogP9.40
TPSA226.98 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.23
LogP ≤ 59.40
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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 163647980) is (4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCCCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.CCCCCCCOc1cc([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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is IJWIQMFDUVIBCO-UWEKYGBYSA-N. The full InChI is InChI=1S/2C23H35N3O5S/c2*1-5-7-8-9-10-12-30-17-13-19(31-20(27)14-17)18(11-6-2)24-22(28)23(4)15-32-21(25-23)16(3)26-29/h2*13-14,18,29H,5-12,15H2,1-4H3,(H,24,28)/b26-16+;26-16-/t2*18-,23+/m11/s1.
What are the key properties of (4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 931.23 g/mol, XLogP of 9.40, 26 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-heptoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-(4-heptoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163647980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).