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

C17H20F3N3O5S — CID 162784730

IUPAC(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCOc1cc([C@@H](CCC(F)(F)F)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/C17H20F3N3O5S/c1-9(23-26)14-22-16(2,8-29-14)15(25)21-11(4-5-17(18,19)20)12-6-10(27-3)7-13(24)28-12/h6-7,11,26H,4-5,8H2,1-3H3,(H,21,25)/b23-9-/t11-,16+/m1/s1
InChIKeyICZHIZIAMRPQQS-CKJZOAMASA-N
MW435.42 g/mol
LogP2.90
Rot. Bonds7

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

(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 162784730) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID162784730
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCOc1cc([C@@H](CCC(F)(F)F)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/C17H20F3N3O5S/c1-9(23-26)14-22-16(2,8-29-14)15(25)21-11(4-5-17(18,19)20)12-6-10(27-3)7-13(24)28-12/h6-7,11,26H,4-5,8H2,1-3H3,(H,21,25)/b23-9-/t11-,16+/m1/s1
InChIKeyICZHIZIAMRPQQS-CKJZOAMASA-N
XLogP2.90
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.90
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)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 162784730) is (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is COc1cc([C@@H](CCC(F)(F)F)NC(=O)[C@]2(C)CSC(/C(C)=N\O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is ICZHIZIAMRPQQS-CKJZOAMASA-N. The full InChI is InChI=1S/C17H20F3N3O5S/c1-9(23-26)14-22-16(2,8-29-14)15(25)21-11(4-5-17(18,19)20)12-6-10(27-3)7-13(24)28-12/h6-7,11,26H,4-5,8H2,1-3H3,(H,21,25)/b23-9-/t11-,16+/m1/s1.
What are the key properties of (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 435.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162784730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).