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

C18H23N3O5S — CID 162784740

IUPAC(4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESC=COc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1
InChIInChI=1S/C18H23N3O5S/c1-5-7-13(14-8-12(25-6-2)9-15(22)26-14)19-17(23)18(4)10-27-16(20-18)11(3)21-24/h6,8-9,13,24H,2,5,7,10H2,1,3-4H3,(H,19,23)/b21-11+/t13-,18+/m1/s1
InChIKeyIEKADHNYTNMELP-JTBLNTBXSA-N
MW393.47 g/mol
LogP2.87
Rot. Bonds8

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

(4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 162784740) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-(4-ethenoxy-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-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID162784740
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESC=COc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1
InChIInChI=1S/C18H23N3O5S/c1-5-7-13(14-8-12(25-6-2)9-15(22)26-14)19-17(23)18(4)10-27-16(20-18)11(3)21-24/h6,8-9,13,24H,2,5,7,10H2,1,3-4H3,(H,19,23)/b21-11+/t13-,18+/m1/s1
InChIKeyIEKADHNYTNMELP-JTBLNTBXSA-N
XLogP2.87
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-ethenoxy-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-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 162784740) is (4R)-N-[(1R)-1-(4-ethenoxy-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-ethenoxy-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-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is C=COc1cc([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-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is IEKADHNYTNMELP-JTBLNTBXSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-5-7-13(14-8-12(25-6-2)9-15(22)26-14)19-17(23)18(4)10-27-16(20-18)11(3)21-24/h6,8-9,13,24H,2,5,7,10H2,1,3-4H3,(H,19,23)/b21-11+/t13-,18+/m1/s1.
What are the key properties of (4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162784740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).