N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide

C20H22N2O5S — CID 145425334

IUPACN-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
SMILESCOCCC#CC#Cc1ccc(C(=O)NC(C(=O)NO)C2(OC)CSC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-26-12-6-4-3-5-7-15-8-10-16(11-9-15)18(23)21-17(19(24)22-25)20(27-2)13-28-14-20/h8-11,17,25H,6,12-14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyUDGYVYHDTOBUGA-UHFFFAOYSA-N
MW402.47 g/mol
LogP0.81
Rot. Bonds7

About N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide

N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide (PubChem CID 145425334) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
PubChem CID145425334
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
SMILESCOCCC#CC#Cc1ccc(C(=O)NC(C(=O)NO)C2(OC)CSC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-26-12-6-4-3-5-7-15-8-10-16(11-9-15)18(23)21-17(19(24)22-25)20(27-2)13-28-14-20/h8-11,17,25H,6,12-14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyUDGYVYHDTOBUGA-UHFFFAOYSA-N
XLogP0.81
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
CID 145425329
N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
CID 145425431
CID 145425362
CID 145425362
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
CID 145425323
acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
CID 161192194
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
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide?
The IUPAC name of N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide (CID 145425334) is N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide.
What is the SMILES notation for N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide?
The canonical SMILES for N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide is COCCC#CC#Cc1ccc(C(=O)NC(C(=O)NO)C2(OC)CSC2)cc1.
What is the InChIKey of N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide?
The InChIKey is UDGYVYHDTOBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-12-6-4-3-5-7-15-8-10-16(11-9-15)18(23)21-17(19(24)22-25)20(27-2)13-28-14-20/h8-11,17,25H,6,12-14H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide?
N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide has a molecular weight of 402.47 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide is sourced from PubChem (CID 145425334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).