(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

C19H30N4OS2 — CID 28737046

IUPAC(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESO[C@@H]1CN(C2CSCCSC2)CC[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H30N4OS2/c24-18-13-23(16-14-25-11-12-26-15-16)6-4-17(18)21-7-9-22(10-8-21)19-3-1-2-5-20-19/h1-3,5,16-18,24H,4,6-15H2/t17-,18-/m1/s1
InChIKeyYVJPUWDWSDZSPL-QZTJIDSGSA-N
MW394.61 g/mol
LogP1.49
Rot. Bonds3

About (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (PubChem CID 28737046) has the molecular formula C19H30N4OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
PubChem CID28737046
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC Name(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESO[C@@H]1CN(C2CSCCSC2)CC[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H30N4OS2/c24-18-13-23(16-14-25-11-12-26-15-16)6-4-17(18)21-7-9-22(10-8-21)19-3-1-2-5-20-19/h1-3,5,16-18,24H,4,6-15H2/t17-,18-/m1/s1
InChIKeyYVJPUWDWSDZSPL-QZTJIDSGSA-N
XLogP1.49
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol with MolForge

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Related Compounds

2-[(3R,4R)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56870834
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28784303
(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133118551
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
2-(4-pyridin-2-ylpiperazin-1-yl)cyclopentan-1-amine
CID 60725656
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
1-(1-cyclohexylazetidin-3-yl)-4-pyridin-2-ylpiperazine
CID 126893395
(3R,4R)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 56709992
4-(4-pyridin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 15045421
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbaldehyde
CID 123583794

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (CID 28737046) is (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is O[C@@H]1CN(C2CSCCSC2)CC[C@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is YVJPUWDWSDZSPL-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H30N4OS2/c24-18-13-23(16-14-25-11-12-26-15-16)6-4-17(18)21-7-9-22(10-8-21)19-3-1-2-5-20-19/h1-3,5,16-18,24H,4,6-15H2/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 394.61 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 28737046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).