N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide

C20H18N2O4S — CID 59417202

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
SMILESCC(C)(O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccsc2)cc1)C(=O)NO
InChIInChI=1S/C20H18N2O4S/c1-20(2,25)17(19(24)22-26)21-18(23)16-9-7-14(8-10-16)5-3-4-6-15-11-12-27-13-15/h7-13,17,25-26H,1-2H3,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyIYGBYIANPBWIEE-QGZVFWFLSA-N
MW382.44 g/mol
LogP1.53
Rot. Bonds4

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide (PubChem CID 59417202) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
PubChem CID59417202
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
SMILESCC(C)(O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccsc2)cc1)C(=O)NO
InChIInChI=1S/C20H18N2O4S/c1-20(2,25)17(19(24)22-26)21-18(23)16-9-7-14(8-10-16)5-3-4-6-15-11-12-27-13-15/h7-13,17,25-26H,1-2H3,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyIYGBYIANPBWIEE-QGZVFWFLSA-N
XLogP1.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzamide
CID 59417011
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
CID 59417071
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxobutan-2-yl]benzamide
CID 73293569
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
CID 86297527
N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[4-(4-hydroxyphenyl)buta-1,3-diynyl]benzamide
CID 87084841
4-[4-[1-(2-cyanoethyl)azetidin-3-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86297732
N-[(2S)-3-amino-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-buta-1,3-diynylbenzamide
CID 87085407
4-[6-(3-fluoropyrrolidin-1-yl)hexa-1,3-diynyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 86298350
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
4-[4-[4-[[(2S)-3-acetamido-4,4-difluoro-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]benzoic acid
CID 87085086

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide (CID 59417202) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide is CC(C)(O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccsc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
The InChIKey is IYGBYIANPBWIEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-20(2,25)17(19(24)22-26)21-18(23)16-9-7-14(8-10-16)5-3-4-6-15-11-12-27-13-15/h7-13,17,25-26H,1-2H3,(H,21,23)(H,22,24)/t17-/m1/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide has a molecular weight of 382.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide is sourced from PubChem (CID 59417202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).