[4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium

C24H26N5O3S+ — CID 142117537

IUPAC[4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium
SMILESNc1ccn(C(C(=O)N2CCC(O)(c3ccccn3)CC2)c2ccccc2)c(=S)c1C([NH3+])=O
InChIInChI=1S/C24H25N5O3S/c25-17-9-13-29(23(33)19(17)21(26)30)20(16-6-2-1-3-7-16)22(31)28-14-10-24(32,11-15-28)18-8-4-5-12-27-18/h1-9,12-13,20,32H,10-11,14-15,25H2,(H2,26,30)/p+1
InChIKeyJKHIGYMTSGTOKA-UHFFFAOYSA-O
MW464.57 g/mol
LogP1.68
Rot. Bonds5

About [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium

[4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium (PubChem CID 142117537) has the molecular formula C24H26N5O3S+ and a molecular weight of 464.57 g/mol. Its IUPAC name is [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium.

Molecular Properties

Compound Name[4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium
PubChem CID142117537
Molecular FormulaC24H26N5O3S+
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name[4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium
SMILESNc1ccn(C(C(=O)N2CCC(O)(c3ccccn3)CC2)c2ccccc2)c(=S)c1C([NH3+])=O
InChIInChI=1S/C24H25N5O3S/c25-17-9-13-29(23(33)19(17)21(26)30)20(16-6-2-1-3-7-16)22(31)28-14-10-24(32,11-15-28)18-8-4-5-12-27-18/h1-9,12-13,20,32H,10-11,14-15,25H2,(H2,26,30)/p+1
InChIKeyJKHIGYMTSGTOKA-UHFFFAOYSA-O
XLogP1.68
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-(1-pyridin-2-ylmethyl-piperidin-4-yl)-acetamide
CID 10836338
2-Cyclopentyl-2-hydroxy-2-phenyl-N-(1-pyridin-2-ylmethyl-piperidin-4-yl)-acetamide
CID 11794901
[(4R,4aS,8aS)-4-hydroxy-4-pyridin-2-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
CID 54587107
4-Hydroxy-3-phenyl-1,5-naphthyridin-2(1H)-one
CID 54730140
N-[3-(2-hydroxypropan-2-yl)phenyl]-6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)pyridine-3-carboxamide
CID 117609889
US10239838, Example 14
CID 121413921
US10239838, Example 26
CID 121413963
1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one
CID 56740105
1-[(3R,4R)-3-(dimethylamino)-4-hydroxy-4-phenyltetrahydro-1(2H)-pyridinyl]-2-(3-pyridyl)-1-ethanone
CID 87053335
2-(4-Fluorophenyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 16668074
1-[4-(3-Hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-pyridin-2-ylpiperidin-4-ol
CID 50978825
2-[4-Hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone
CID 56743430

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium?
The IUPAC name of [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium (CID 142117537) is [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium.
What is the SMILES notation for [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium?
The canonical SMILES for [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium is Nc1ccn(C(C(=O)N2CCC(O)(c3ccccn3)CC2)c2ccccc2)c(=S)c1C([NH3+])=O.
What is the InChIKey of [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium?
The InChIKey is JKHIGYMTSGTOKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N5O3S/c25-17-9-13-29(23(33)19(17)21(26)30)20(16-6-2-1-3-7-16)22(31)28-14-10-24(32,11-15-28)18-8-4-5-12-27-18/h1-9,12-13,20,32H,10-11,14-15,25H2,(H2,26,30)/p+1.
What are the key properties of [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium?
[4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium has a molecular weight of 464.57 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxo-1-phenylethyl]-2-sulfanylidenepyridine-3-carbonyl]azanium is sourced from PubChem (CID 142117537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).