5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one

C18H26N2O2S2 — CID 124759999

IUPAC5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C18H26N2O2S2/c21-18(4-2-1-3-17-9-14-23-24-17)20-12-7-16(8-13-20)22-15-5-10-19-11-6-15/h5-6,10-11,16-17H,1-4,7-9,12-14H2/t17-/m1/s1
InChIKeyIUIFWPBKZFBZMD-QGZVFWFLSA-N
MW366.55 g/mol
LogP4.17
Rot. Bonds7

About 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one

5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one (PubChem CID 124759999) has the molecular formula C18H26N2O2S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
PubChem CID124759999
Molecular FormulaC18H26N2O2S2
Molecular Weight366.55 g/mol
Exact Mass366.14
IUPAC Name5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one
SMILESO=C(CCCC[C@@H]1CCSS1)N1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C18H26N2O2S2/c21-18(4-2-1-3-17-9-14-23-24-17)20-12-7-16(8-13-20)22-15-5-10-19-11-6-15/h5-6,10-11,16-17H,1-4,7-9,12-14H2/t17-/m1/s1
InChIKeyIUIFWPBKZFBZMD-QGZVFWFLSA-N
XLogP4.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
CID 129417184
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681
5-[(3S)-dithiolan-3-yl]-1-(1,4,7,10-tetrazacyclododec-1-yl)pentan-1-one
CID 76901582
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
4-(4-pyridin-4-yloxycyclohexyl)oxypiperidine-1-carboxylic acid
CID 123525099
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
CID 107909079
5-(dithiolan-3-yl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 55406751
5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one
CID 138707854
5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one
CID 56551585
5-(dithiolan-3-yl)-1-(1,4,7-triazacyclododec-1-yl)pentan-1-one
CID 157423198
3-(2,6-dichlorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617235

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one (CID 124759999) is 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one is O=C(CCCC[C@@H]1CCSS1)N1CCC(Oc2ccncc2)CC1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one?
The InChIKey is IUIFWPBKZFBZMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N2O2S2/c21-18(4-2-1-3-17-9-14-23-24-17)20-12-7-16(8-13-20)22-15-5-10-19-11-6-15/h5-6,10-11,16-17H,1-4,7-9,12-14H2/t17-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one?
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one has a molecular weight of 366.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-4-yloxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 124759999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).