1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide

C19H20N4O4S — CID 131953865

IUPAC1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide
SMILESCc1csc(NC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)n1
InChIInChI=1S/C19H20N4O4S/c1-12-11-28-19(20-12)21-18(26)14-10-23(9-5-4-8-16(24)22-27)15-7-3-2-6-13(15)17(14)25/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,22,24)(H,20,21,26)
InChIKeyPYDXXUNYMCHWEF-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.69
Rot. Bonds7

About 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide

1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide (PubChem CID 131953865) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide
PubChem CID131953865
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide
SMILESCc1csc(NC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)n1
InChIInChI=1S/C19H20N4O4S/c1-12-11-28-19(20-12)21-18(26)14-10-23(9-5-4-8-16(24)22-27)15-7-3-2-6-13(15)17(14)25/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,22,24)(H,20,21,26)
InChIKeyPYDXXUNYMCHWEF-UHFFFAOYSA-N
XLogP2.69
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide (CID 131953865) is 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide is Cc1csc(NC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)n1.
What is the InChIKey of 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide?
The InChIKey is PYDXXUNYMCHWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12-11-28-19(20-12)21-18(26)14-10-23(9-5-4-8-16(24)22-27)15-7-3-2-6-13(15)17(14)25/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,22,24)(H,20,21,26).
What are the key properties of 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide?
1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxyamino)-5-oxopentyl]-N-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).