[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone

C24H26F2N4O2S — CID 146582631

IUPAC[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)F)CC1
InChIInChI=1S/C24H26F2N4O2S/c25-21(26)5-2-10-24(32)11-15-30(16-12-24)23(31)17-6-8-18(9-7-17)29-33-20-4-1-3-19-22(20)28-14-13-27-19/h1,3-4,6-9,13-14,21,29,32H,2,5,10-12,15-16H2
InChIKeyHXFAXCYALPSMMN-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.15
Rot. Bonds8

About [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone

[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone (PubChem CID 146582631) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
PubChem CID146582631
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)F)CC1
InChIInChI=1S/C24H26F2N4O2S/c25-21(26)5-2-10-24(32)11-15-30(16-12-24)23(31)17-6-8-18(9-7-17)29-33-20-4-1-3-19-22(20)28-14-13-27-19/h1,3-4,6-9,13-14,21,29,32H,2,5,10-12,15-16H2
InChIKeyHXFAXCYALPSMMN-UHFFFAOYSA-N
XLogP5.15
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582572
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
CID 144700060
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(4-hydroxycyclohexyl)piperidin-1-yl]methanone
CID 146582836
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366

Frequently Asked Questions

What is the IUPAC name of [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone (CID 146582631) is [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(NSc2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)F)CC1.
What is the InChIKey of [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone?
The InChIKey is HXFAXCYALPSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c25-21(26)5-2-10-24(32)11-15-30(16-12-24)23(31)17-6-8-18(9-7-17)29-33-20-4-1-3-19-22(20)28-14-13-27-19/h1,3-4,6-9,13-14,21,29,32H,2,5,10-12,15-16H2.
What are the key properties of [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone?
[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone has a molecular weight of 472.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 146582631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).