ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide

C24H33N3O4S — CID 142096208

IUPACethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide
SMILESCC.O=C(NOC1CCCCO1)c1ccccc1SN1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C22H27N3O4S.C2H6/c26-22(24-29-21-7-3-4-16-27-21)19-5-1-2-6-20(19)30-25-14-10-18(11-15-25)28-17-8-12-23-13-9-17;1-2/h1-2,5-6,8-9,12-13,18,21H,3-4,7,10-11,14-16H2,(H,24,26);1-2H3
InChIKeyXNXKOQCVSPEHSH-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.85
Rot. Bonds7

About ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide

ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide (PubChem CID 142096208) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide.

Molecular Properties

Compound Nameethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide
PubChem CID142096208
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Nameethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide
SMILESCC.O=C(NOC1CCCCO1)c1ccccc1SN1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C22H27N3O4S.C2H6/c26-22(24-29-21-7-3-4-16-27-21)19-5-1-2-6-20(19)30-25-14-10-18(11-15-25)28-17-8-12-23-13-9-17;1-2/h1-2,5-6,8-9,12-13,18,21H,3-4,7,10-11,14-16H2,(H,24,26);1-2H3
InChIKeyXNXKOQCVSPEHSH-UHFFFAOYSA-N
XLogP4.85
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(oxan-2-yloxy)-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfinylbenzamide
CID 142096192
N-(oxan-2-yloxy)-2-phenoxybenzamide
CID 60612521
2-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-N-(oxan-2-yloxy)benzamide
CID 20613339
butane;1-[2-(1,3-dimethylpyrrolidin-3-yl)phenyl]sulfanyl-4-[4-(trifluoromethyl)phenoxy]piperidine;N-(oxan-2-yloxy)formamide
CID 142096149
2-(4-chlorobenzoyl)-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52828045
(2-methylsulfanylphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617133
2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
CID 142028113
N-[2-(oxan-2-yloxycarbamoyl)phenyl]thiophene-2-carboxamide
CID 60613224
N-hydroxy-2-(methylamino)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028071
N-[(2R)-oxan-2-yl]oxy-1-propylindole-3-carboxamide
CID 99792755
2-chloro-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2,3-dimethoxy-6-[4-[4-(2-methoxyphenyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-hydroxy-2,3-dimethoxy-6-(4-phenylsulfanylpiperidin-1-yl)sulfonylbenzamide;N-hydroxy-2-(2-methoxyethoxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfonylbenzamide
CID 158527798
3-(hydroxymethyl)-2-methoxy-N-(oxan-2-yloxy)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzamide
CID 21061219

Frequently Asked Questions

What is the IUPAC name of ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide?
The IUPAC name of ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide (CID 142096208) is ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide.
What is the SMILES notation for ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide?
The canonical SMILES for ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide is CC.O=C(NOC1CCCCO1)c1ccccc1SN1CCC(Oc2ccncc2)CC1.
What is the InChIKey of ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide?
The InChIKey is XNXKOQCVSPEHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.C2H6/c26-22(24-29-21-7-3-4-16-27-21)19-5-1-2-6-20(19)30-25-14-10-18(11-15-25)28-17-8-12-23-13-9-17;1-2/h1-2,5-6,8-9,12-13,18,21H,3-4,7,10-11,14-16H2,(H,24,26);1-2H3.
What are the key properties of ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide?
ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide has a molecular weight of 459.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(oxan-2-yloxy)-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfanylbenzamide is sourced from PubChem (CID 142096208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).