N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide

C21H27N3O5S2 — CID 10139806

IUPACN-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide
SMILESO=C(NO)C1(CS(=O)(=O)N2CCN(c3ccc(-c4cccs4)cc3)CC2)CCOCC1
InChIInChI=1S/C21H27N3O5S2/c25-20(22-26)21(7-13-29-14-8-21)16-31(27,28)24-11-9-23(10-12-24)18-5-3-17(4-6-18)19-2-1-15-30-19/h1-6,15,26H,7-14,16H2,(H,22,25)
InChIKeyQIMLZTPGFMCBKP-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.17
Rot. Bonds6

About N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide

N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide (PubChem CID 10139806) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide
PubChem CID10139806
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide
SMILESO=C(NO)C1(CS(=O)(=O)N2CCN(c3ccc(-c4cccs4)cc3)CC2)CCOCC1
InChIInChI=1S/C21H27N3O5S2/c25-20(22-26)21(7-13-29-14-8-21)16-31(27,28)24-11-9-23(10-12-24)18-5-3-17(4-6-18)19-2-1-15-30-19/h1-6,15,26H,7-14,16H2,(H,22,25)
InChIKeyQIMLZTPGFMCBKP-UHFFFAOYSA-N
XLogP2.17
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide (CID 10139806) is N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide is O=C(NO)C1(CS(=O)(=O)N2CCN(c3ccc(-c4cccs4)cc3)CC2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide?
The InChIKey is QIMLZTPGFMCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c25-20(22-26)21(7-13-29-14-8-21)16-31(27,28)24-11-9-23(10-12-24)18-5-3-17(4-6-18)19-2-1-15-30-19/h1-6,15,26H,7-14,16H2,(H,22,25).
What are the key properties of N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide?
N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[4-(4-thiophen-2-ylphenyl)piperazin-1-yl]sulfonylmethyl]oxane-4-carboxamide is sourced from PubChem (CID 10139806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).