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

C19H28N4O5S — CID 154956560

IUPAC(4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/C19H28N4O5S/c1-4-6-8-27-13-9-15(28-16(24)10-13)14(7-5-2)21-18(25)19(20)11-29-17(22-19)12(3)23-26/h9-10,14,26H,4-8,11,20H2,1-3H3,(H,21,25)/b23-12-/t14-,19+/m1/s1
InChIKeyGOYQEJSHCDXQRX-FSUBPGJUSA-N
MW424.52 g/mol
LogP2.43
Rot. Bonds10

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

(4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956560) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID154956560
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name(4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N\O)=N2)oc(=O)c1
InChIInChI=1S/C19H28N4O5S/c1-4-6-8-27-13-9-15(28-16(24)10-13)14(7-5-2)21-18(25)19(20)11-29-17(22-19)12(3)23-26/h9-10,14,26H,4-8,11,20H2,1-3H3,(H,21,25)/b23-12-/t14-,19+/m1/s1
InChIKeyGOYQEJSHCDXQRX-FSUBPGJUSA-N
XLogP2.43
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

(4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 170086648
(4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 166980101
(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
(4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride
CID 172988740
(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-hydroxy-6-oxo-1H-pyridin-2-yl)propyl]-5H-1,3-thiazole-4-carboxamide
CID 170089958
N-[(1R)-1-[4-(3-aminopropoxy)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;N-[(1R)-1-[4-(diethylamino)-6-oxopyran-2-yl]butyl]-2-(C,N-dimethylcarbonimidoyl)-4-methyl-5H-1,3-thiazole-4-carboxamide;2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(3-hydroxy-5-oxocyclohexa-1,3-dien-1-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;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;2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(4-methyl-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 172940340
[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate
CID 170089438
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 166980168
6-(1-aminobutyl)-4-heptoxypyran-2-one
CID 154956435
[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 166980158
(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 162784751
(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate
CID 172981331

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide (CID 154956560) is (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide is CCCCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N\O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is GOYQEJSHCDXQRX-FSUBPGJUSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-4-6-8-27-13-9-15(28-16(24)10-13)14(7-5-2)21-18(25)19(20)11-29-17(22-19)12(3)23-26/h9-10,14,26H,4-8,11,20H2,1-3H3,(H,21,25)/b23-12-/t14-,19+/m1/s1.
What are the key properties of (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154956560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).