(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

C18H30N4OS — CID 28784303

IUPAC(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESCSCCCN1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1
InChIInChI=1S/C18H30N4OS/c1-24-14-4-8-20-9-6-16(17(23)15-20)21-10-12-22(13-11-21)18-5-2-3-7-19-18/h2-3,5,7,16-17,23H,4,6,8-15H2,1H3/t16-,17-/m1/s1
InChIKeyZQUHQPDEKKNHHM-IAGOWNOFSA-N
MW350.53 g/mol
LogP1.39
Rot. Bonds6

About (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (PubChem CID 28784303) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
PubChem CID28784303
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESCSCCCN1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1
InChIInChI=1S/C18H30N4OS/c1-24-14-4-8-20-9-6-16(17(23)15-20)21-10-12-22(13-11-21)18-5-2-3-7-19-18/h2-3,5,7,16-17,23H,4,6,8-15H2,1H3/t16-,17-/m1/s1
InChIKeyZQUHQPDEKKNHHM-IAGOWNOFSA-N
XLogP1.39
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
(3R,4R)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 56709992
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485
(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28737046
1-ethyl-3-(4-pyridin-2-ylpiperazin-1-yl)piperidin-4-amine
CID 82171508
(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28739874
N-(3-methylsulfanylpropyl)-1-pyridin-2-ylpiperidin-4-amine
CID 43675357
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45246395
(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
2-[(3R,4R)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56870834

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (CID 28784303) is (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is CSCCCN1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is ZQUHQPDEKKNHHM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-24-14-4-8-20-9-6-16(17(23)15-20)21-10-12-22(13-11-21)18-5-2-3-7-19-18/h2-3,5,7,16-17,23H,4,6,8-15H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 350.53 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 28784303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).