N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide

C20H28N4O5S — CID 87234267

IUPACN-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
SMILESCS(=O)(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O5S/c1-30(28,29)24-14-20(7-8-20)13-16(18(25)21-27)17(24)19(26)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17,27H,7-14H2,1H3,(H,21,25)
InChIKeyYZXVQIOBIKCYRB-UHFFFAOYSA-N
MW436.53 g/mol
LogP0.27
Rot. Bonds4

About N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide

N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide (PubChem CID 87234267) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
PubChem CID87234267
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC NameN-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
SMILESCS(=O)(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O5S/c1-30(28,29)24-14-20(7-8-20)13-16(18(25)21-27)17(24)19(26)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17,27H,7-14H2,1H3,(H,21,25)
InChIKeyYZXVQIOBIKCYRB-UHFFFAOYSA-N
XLogP0.27
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87078370
(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 123855703
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
(6S,7S)-6-[4-(3,5-difluorophenyl)piperidine-1-carbonyl]-N-hydroxy-5-methylsulfonyl-5-azaspiro[2.5]octane-7-carboxamide
CID 87234802
[(3R)-oxolan-3-yl] 7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234317
(6S,7S)-N-hydroxy-5-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234429
(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87234325
N-hydroxy-6-[4-(3-methylphenyl)piperazine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234468
7-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-5-carboxylic acid
CID 118536371
N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 11396321
7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87768111
methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 11625778

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide (CID 87234267) is N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide is CS(=O)(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is YZXVQIOBIKCYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-30(28,29)24-14-20(7-8-20)13-16(18(25)21-27)17(24)19(26)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17,27H,7-14H2,1H3,(H,21,25).
What are the key properties of N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide?
N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 87234267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).