N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide

C17H27N5O5S — CID 89388683

IUPACN'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1cnc(OC2CCC(OC3CCN(/C(N)=N/O)CC3)CC2)cn1
InChIInChI=1S/C17H27N5O5S/c1-28(24,25)16-11-19-15(10-20-16)27-13-4-2-12(3-5-13)26-14-6-8-22(9-7-14)17(18)21-23/h10-14,23H,2-9H2,1H3,(H2,18,21)
InChIKeyYPORIZLTBYDMKV-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.75
Rot. Bonds5

About N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide

N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide (PubChem CID 89388683) has the molecular formula C17H27N5O5S and a molecular weight of 413.50 g/mol. Its IUPAC name is N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide
PubChem CID89388683
Molecular FormulaC17H27N5O5S
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC NameN'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide
SMILESCS(=O)(=O)c1cnc(OC2CCC(OC3CCN(/C(N)=N/O)CC3)CC2)cn1
InChIInChI=1S/C17H27N5O5S/c1-28(24,25)16-11-19-15(10-20-16)27-13-4-2-12(3-5-13)26-14-6-8-22(9-7-14)17(18)21-23/h10-14,23H,2-9H2,1H3,(H2,18,21)
InChIKeyYPORIZLTBYDMKV-UHFFFAOYSA-N
XLogP0.75
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
CID 53491780
N'-hydroxy-4-[4-[5-(1,2,4-triazol-1-yl)pyrazin-2-yl]oxycyclohexyl]oxypiperidine-1-carboximidamide
CID 123984404
2-methylsulfonyl-5-[4-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]oxycyclohexyl]oxypyrazine
CID 53492463
4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224944
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
2-bromo-5-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxypyrazine
CID 89388695
4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
CID 89388599
4-ethoxy-N'-hydroxypiperidine-1-carboximidamide
CID 62481285
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
tert-butyl 4-[5-[(2-methyl-6-methylsulfonyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 68604832
N'-hydroxy-4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboximidamide
CID 86663677
N'-hydroxy-4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboximidamide
CID 87100228

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide?
The IUPAC name of N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide (CID 89388683) is N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide is CS(=O)(=O)c1cnc(OC2CCC(OC3CCN(/C(N)=N/O)CC3)CC2)cn1.
What is the InChIKey of N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide?
The InChIKey is YPORIZLTBYDMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O5S/c1-28(24,25)16-11-19-15(10-20-16)27-13-4-2-12(3-5-13)26-14-6-8-22(9-7-14)17(18)21-23/h10-14,23H,2-9H2,1H3,(H2,18,21).
What are the key properties of N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide?
N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide has a molecular weight of 413.50 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide is sourced from PubChem (CID 89388683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).