1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone

C16H29N3OS — CID 114627527

IUPAC1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone
SMILESO=C(CSC1CCNCC1)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H29N3OS/c20-16(13-21-15-4-7-17-8-5-15)19-11-6-14(12-19)18-9-2-1-3-10-18/h14-15,17H,1-13H2
InChIKeyXPMCDHNUMSDEKB-UHFFFAOYSA-N
MW311.50 g/mol
LogP1.56
Rot. Bonds4

About 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone

1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone (PubChem CID 114627527) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone
PubChem CID114627527
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone
SMILESO=C(CSC1CCNCC1)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H29N3OS/c20-16(13-21-15-4-7-17-8-5-15)19-11-6-14(12-19)18-9-2-1-3-10-18/h14-15,17H,1-13H2
InChIKeyXPMCDHNUMSDEKB-UHFFFAOYSA-N
XLogP1.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
CID 114626671
2-(azetidin-3-yl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 64612264
2-(1,4-diazepan-1-yl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63167161
2-cycloheptyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997204
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-piperidin-4-ylsulfanylethanone
CID 114678293
N-[1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 114628005
2-(2-piperidin-4-ylsulfanylacetyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 114627951
1-pyrrolidin-1-yl-2-pyrrolidin-3-ylsulfanylethanone
CID 71777928
2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119877838
2-cyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120997503
3-amino-3-methyl-1-(3-piperidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 64678059
(3-piperidin-1-ylpyrrolidin-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119877849

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone?
The IUPAC name of 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone (CID 114627527) is 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone is O=C(CSC1CCNCC1)N1CCC(N2CCCCC2)C1.
What is the InChIKey of 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone?
The InChIKey is XPMCDHNUMSDEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c20-16(13-21-15-4-7-17-8-5-15)19-11-6-14(12-19)18-9-2-1-3-10-18/h14-15,17H,1-13H2.
What are the key properties of 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone?
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone has a molecular weight of 311.50 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-piperidin-4-ylsulfanylethanone is sourced from PubChem (CID 114627527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).