1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C17H21N3OS — CID 71983259

IUPAC1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCn1cccc1C1CCCCN1C(=O)CSc1ccncc1
InChIInChI=1S/C17H21N3OS/c1-19-11-4-6-15(19)16-5-2-3-12-20(16)17(21)13-22-14-7-9-18-10-8-14/h4,6-11,16H,2-3,5,12-13H2,1H3
InChIKeyASTGVFUEIVBGED-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.27
Rot. Bonds4

About 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 71983259) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID71983259
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCn1cccc1C1CCCCN1C(=O)CSc1ccncc1
InChIInChI=1S/C17H21N3OS/c1-19-11-4-6-15(19)16-5-2-3-12-20(16)17(21)13-22-14-7-9-18-10-8-14/h4,6-11,16H,2-3,5,12-13H2,1H3
InChIKeyASTGVFUEIVBGED-UHFFFAOYSA-N
XLogP3.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 97219859
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764471
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95126946
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
N,N-diethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethanesulfonamide
CID 95903641
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 71983259) is 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is Cn1cccc1C1CCCCN1C(=O)CSc1ccncc1.
What is the InChIKey of 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is ASTGVFUEIVBGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19-11-4-6-15(19)16-5-2-3-12-20(16)17(21)13-22-14-7-9-18-10-8-14/h4,6-11,16H,2-3,5,12-13H2,1H3.
What are the key properties of 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 71983259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).