N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide

C24H39N5O6S — CID 75600338

IUPACN-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide
SMILESCC(C)S(=O)(=O)N1CCN(C(CNC(=O)c2ccc(OCC3CCN(C)CC3)cc2)C(=O)NO)CC1
InChIInChI=1S/C24H39N5O6S/c1-18(2)36(33,34)29-14-12-28(13-15-29)22(24(31)26-32)16-25-23(30)20-4-6-21(7-5-20)35-17-19-8-10-27(3)11-9-19/h4-7,18-19,22,32H,8-17H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyXUZRFPLJFWSQHS-UHFFFAOYSA-N
MW525.67 g/mol
LogP0.37
Rot. Bonds10

About N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide

N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide (PubChem CID 75600338) has the molecular formula C24H39N5O6S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide
PubChem CID75600338
Molecular FormulaC24H39N5O6S
Molecular Weight525.67 g/mol
Exact Mass525.26
IUPAC NameN-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide
SMILESCC(C)S(=O)(=O)N1CCN(C(CNC(=O)c2ccc(OCC3CCN(C)CC3)cc2)C(=O)NO)CC1
InChIInChI=1S/C24H39N5O6S/c1-18(2)36(33,34)29-14-12-28(13-15-29)22(24(31)26-32)16-25-23(30)20-4-6-21(7-5-20)35-17-19-8-10-27(3)11-9-19/h4-7,18-19,22,32H,8-17H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyXUZRFPLJFWSQHS-UHFFFAOYSA-N
XLogP0.37
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-benzoylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
CID 75600381
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
4-ethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895373
N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
CID 88584775
4-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]-N-propan-2-ylbenzamide
CID 53150582
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
4-(cyclopropylmethoxy)-N-[(2R)-2-(ethylamino)propyl]benzamide;hydrochloride
CID 120654846
N-[(2S)-3-(hydroxyamino)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 51030462
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
4-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895310
N-(3-amino-2-methylpropyl)-4-(cyclohexylmethoxy)benzamide;hydrochloride
CID 119996180
N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
CID 75602172

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide?
The IUPAC name of N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide (CID 75600338) is N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide is CC(C)S(=O)(=O)N1CCN(C(CNC(=O)c2ccc(OCC3CCN(C)CC3)cc2)C(=O)NO)CC1.
What is the InChIKey of N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide?
The InChIKey is XUZRFPLJFWSQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6S/c1-18(2)36(33,34)29-14-12-28(13-15-29)22(24(31)26-32)16-25-23(30)20-4-6-21(7-5-20)35-17-19-8-10-27(3)11-9-19/h4-7,18-19,22,32H,8-17H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide?
N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide has a molecular weight of 525.67 g/mol, XLogP of 0.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide is sourced from PubChem (CID 75600338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).