N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide

C14H19N3O2S — CID 77000858

IUPACN'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CCCSCC2)cc1
InChIInChI=1S/C14H19N3O2S/c15-14(16-19)12-4-2-11(3-5-12)10-13(18)17-6-1-8-20-9-7-17/h2-5,19H,1,6-10H2,(H2,15,16)
InChIKeyYDXWCPYHWARDCZ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.29
Rot. Bonds3

About N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide

N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide (PubChem CID 77000858) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
PubChem CID77000858
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CCCSCC2)cc1
InChIInChI=1S/C14H19N3O2S/c15-14(16-19)12-4-2-11(3-5-12)10-13(18)17-6-1-8-20-9-7-17/h2-5,19H,1,6-10H2,(H2,15,16)
InChIKeyYDXWCPYHWARDCZ-UHFFFAOYSA-N
XLogP1.29
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77001717
N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
CID 77001727
N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
CID 77126605
N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
CID 77051993
2-(4-piperidin-1-ylphenyl)-1-thiomorpholin-4-ylethanone
CID 125472611
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161552
N'-hydroxy-4-[(2R)-2-methyl-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 91311863
N'-hydroxy-4-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]benzenecarboximidamide
CID 77000982
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide (CID 77000858) is N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide is NC(=NO)c1ccc(CC(=O)N2CCCSCC2)cc1.
What is the InChIKey of N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide?
The InChIKey is YDXWCPYHWARDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c15-14(16-19)12-4-2-11(3-5-12)10-13(18)17-6-1-8-20-9-7-17/h2-5,19H,1,6-10H2,(H2,15,16).
What are the key properties of N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide?
N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide has a molecular weight of 293.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 77000858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).