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

C19H30N4O5S — CID 154956634

IUPAC(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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)C1=CC(OCCCN)=CC(O)O1
InChIInChI=1S/C19H30N4O5S/c1-4-6-14(15-9-13(10-16(24)28-15)27-8-5-7-20)21-18(25)19(3)11-29-17(22-19)12(2)23-26/h9-10,14,16,24,26H,4-8,11,20H2,1-3H3,(H,21,25)/b23-12+/t14-,16?,19+/m1/s1
InChIKeyNVEUWEZQKGPTHQ-GPWDUFRUSA-N
MW426.54 g/mol
LogP1.51
Rot. Bonds10

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

(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956634) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID154956634
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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)C1=CC(OCCCN)=CC(O)O1
InChIInChI=1S/C19H30N4O5S/c1-4-6-14(15-9-13(10-16(24)28-15)27-8-5-7-20)21-18(25)19(3)11-29-17(22-19)12(2)23-26/h9-10,14,16,24,26H,4-8,11,20H2,1-3H3,(H,21,25)/b23-12+/t14-,16?,19+/m1/s1
InChIKeyNVEUWEZQKGPTHQ-GPWDUFRUSA-N
XLogP1.51
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.51
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 154956634) is (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-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)C1=CC(OCCCN)=CC(O)O1.
What is the InChIKey of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is NVEUWEZQKGPTHQ-GPWDUFRUSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-4-6-14(15-9-13(10-16(24)28-15)27-8-5-7-20)21-18(25)19(3)11-29-17(22-19)12(2)23-26/h9-10,14,16,24,26H,4-8,11,20H2,1-3H3,(H,21,25)/b23-12+/t14-,16?,19+/m1/s1.
What are the key properties of (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154956634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).