N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide

C21H33N3O5S — CID 54583019

IUPACN-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
SMILESCc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIInChI=1S/C21H33N3O5S/c1-17-13-20(18(2)22-14-17)4-3-19-5-9-23(10-6-19)30(27,28)15-21(24(26)16-25)7-11-29-12-8-21/h13-14,16,19,26H,3-12,15H2,1-2H3
InChIKeyQVHFARCMIMVLSZ-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.07
Rot. Bonds8

About N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide

N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide (PubChem CID 54583019) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
PubChem CID54583019
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC NameN-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
SMILESCc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIInChI=1S/C21H33N3O5S/c1-17-13-20(18(2)22-14-17)4-3-19-5-9-23(10-6-19)30(27,28)15-21(24(26)16-25)7-11-29-12-8-21/h13-14,16,19,26H,3-12,15H2,1-2H3
InChIKeyQVHFARCMIMVLSZ-UHFFFAOYSA-N
XLogP2.07
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
The IUPAC name of N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide (CID 54583019) is N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
The canonical SMILES for N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide is Cc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1.
What is the InChIKey of N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
The InChIKey is QVHFARCMIMVLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-17-13-20(18(2)22-14-17)4-3-19-5-9-23(10-6-19)30(27,28)15-21(24(26)16-25)7-11-29-12-8-21/h13-14,16,19,26H,3-12,15H2,1-2H3.
What are the key properties of N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide has a molecular weight of 439.58 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(2,5-dimethyl-3-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide is sourced from PubChem (CID 54583019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).