1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone

C19H28N4O2S — CID 25490308

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc[nH]c3=S)CC2)C1
InChIInChI=1S/C19H28N4O2S/c1-14-10-15(2)12-23(11-14)17(24)13-21-6-8-22(9-7-21)19(25)16-4-3-5-20-18(16)26/h3-5,14-15H,6-13H2,1-2H3,(H,20,26)/t14-,15-/m1/s1
InChIKeyGHGIZBIINKOHNM-HUUCEWRRSA-N
MW376.53 g/mol
LogP2.01
Rot. Bonds3

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 25490308) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID25490308
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc[nH]c3=S)CC2)C1
InChIInChI=1S/C19H28N4O2S/c1-14-10-15(2)12-23(11-14)17(24)13-21-6-8-22(9-7-21)19(25)16-4-3-5-20-18(16)26/h3-5,14-15H,6-13H2,1-2H3,(H,20,26)/t14-,15-/m1/s1
InChIKeyGHGIZBIINKOHNM-HUUCEWRRSA-N
XLogP2.01
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dimethylbenzoyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257088
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167660
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(6-methyl-1H-indole-2-carbonyl)piperazin-1-yl]ethanone
CID 42947189
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257092
(2-ethylmorpholin-4-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43070553
2-[4-(3-acetyl-2-pyridinyl)piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 95971662
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119836690

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone (CID 25490308) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc[nH]c3=S)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GHGIZBIINKOHNM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-14-10-15(2)12-23(11-14)17(24)13-21-6-8-22(9-7-21)19(25)16-4-3-5-20-18(16)26/h3-5,14-15H,6-13H2,1-2H3,(H,20,26)/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 376.53 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 25490308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).