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

C20H27N3O5S — CID 154956436

IUPAC(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-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(OCC2CC2)cc(=O)o1
InChIInChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1
InChIKeyFEAXXOSOWZCDTJ-NVUXMUDASA-N
MW421.52 g/mol
LogP3.14
Rot. Bonds9

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

(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956436) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID154956436
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-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(OCC2CC2)cc(=O)o1
InChIInChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1
InChIKeyFEAXXOSOWZCDTJ-NVUXMUDASA-N
XLogP3.14
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-N-[(1R)-1-[4-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 154956436) is (4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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(OCC2CC2)cc(=O)o1.
What is the InChIKey of (4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is FEAXXOSOWZCDTJ-NVUXMUDASA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1.
What are the key properties of (4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 3.14, 9 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-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154956436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).