1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C17H21N3OS — CID 127246800

IUPAC1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCN(C)c1cc(C2CCCN2C(=O)Cc2ccsc2)ccn1
InChIInChI=1S/C17H21N3OS/c1-19(2)16-11-14(5-7-18-16)15-4-3-8-20(15)17(21)10-13-6-9-22-12-13/h5-7,9,11-12,15H,3-4,8,10H2,1-2H3
InChIKeyMCZWCTBPBOGQJI-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.12
Rot. Bonds4

About 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 127246800) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID127246800
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCN(C)c1cc(C2CCCN2C(=O)Cc2ccsc2)ccn1
InChIInChI=1S/C17H21N3OS/c1-19(2)16-11-14(5-7-18-16)15-4-3-8-20(15)17(21)10-13-6-9-22-12-13/h5-7,9,11-12,15H,3-4,8,10H2,1-2H3
InChIKeyMCZWCTBPBOGQJI-UHFFFAOYSA-N
XLogP3.12
TPSA36.44 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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
1-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124984928
(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94096719
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 125014018
2-[2-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 124997560
1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 124952372
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
1-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 124943361
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 127246797
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 175652507
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 124999262

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 127246800) is 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is CN(C)c1cc(C2CCCN2C(=O)Cc2ccsc2)ccn1.
What is the InChIKey of 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is MCZWCTBPBOGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19(2)16-11-14(5-7-18-16)15-4-3-8-20(15)17(21)10-13-6-9-22-12-13/h5-7,9,11-12,15H,3-4,8,10H2,1-2H3.
What are the key properties of 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 127246800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).