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

C24H37N3O8S — CID 154956422

IUPAC(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OCCOCCOCCOCC)cc(=O)o1
InChIInChI=1S/C24H37N3O8S/c1-5-7-19(25-23(29)24(4)16-36-22(26-24)17(3)27-30)20-14-18(15-21(28)35-20)34-13-12-33-11-10-32-9-8-31-6-2/h14-15,19,30H,5-13,16H2,1-4H3,(H,25,29)/b27-17+/t19-,24+/m1/s1
InChIKeyNSCNZPXDFTWTQR-WRWMUQEYSA-N
MW527.64 g/mol
LogP2.80
Rot. Bonds17

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

(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956422) has the molecular formula C24H37N3O8S and a molecular weight of 527.64 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID154956422
Molecular FormulaC24H37N3O8S
Molecular Weight527.64 g/mol
Exact Mass527.23
IUPAC Name(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OCCOCCOCCOCC)cc(=O)o1
InChIInChI=1S/C24H37N3O8S/c1-5-7-19(25-23(29)24(4)16-36-22(26-24)17(3)27-30)20-14-18(15-21(28)35-20)34-13-12-33-11-10-32-9-8-31-6-2/h14-15,19,30H,5-13,16H2,1-4H3,(H,25,29)/b27-17+/t19-,24+/m1/s1
InChIKeyNSCNZPXDFTWTQR-WRWMUQEYSA-N
XLogP2.80
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 154956422) is (4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OCCOCCOCCOCC)cc(=O)o1.
What is the InChIKey of (4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is NSCNZPXDFTWTQR-WRWMUQEYSA-N. The full InChI is InChI=1S/C24H37N3O8S/c1-5-7-19(25-23(29)24(4)16-36-22(26-24)17(3)27-30)20-14-18(15-21(28)35-20)34-13-12-33-11-10-32-9-8-31-6-2/h14-15,19,30H,5-13,16H2,1-4H3,(H,25,29)/b27-17+/t19-,24+/m1/s1.
What are the key properties of (4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 527.64 g/mol, XLogP of 2.80, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1R)-1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154956422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).