1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C18H23N3OS — CID 97471068

IUPAC1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)[C@@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H23N3OS/c1-20(2)16-7-10-21(18(22)13-15-4-3-11-23-15)17(16)12-14-5-8-19-9-6-14/h3-6,8-9,11,16-17H,7,10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyQTGKQJAATXYPHT-SJORKVTESA-N
MW329.47 g/mol
LogP2.46
Rot. Bonds5

About 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 97471068) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID97471068
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)[C@@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H23N3OS/c1-20(2)16-7-10-21(18(22)13-15-4-3-11-23-15)17(16)12-14-5-8-19-9-6-14/h3-6,8-9,11,16-17H,7,10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyQTGKQJAATXYPHT-SJORKVTESA-N
XLogP2.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

N-Pyridin-3-ylmethyl-2-thiophen-2-yl-acetamide
CID 669966
2-[4-(1H-pyrrol-1-yl)phenyl]-N-(thien-2-ylmethyl)acetamide
CID 3244464
2-Amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 15949919
2-amino-1-methyl-4-(pyridin-4-yl)-4-(3-(thiophen-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 15950518
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-thiophen-2-ylthiophen-2-yl)methanone
CID 42606219
2-[Benzyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclopentyl-2-pyridin-4-yl-acetamide
CID 3202582
N-Cyclopentyl-2-[N-(4-methylphenyl)-2-(thiophen-2-YL)acetamido]-2-(pyridin-4-YL)acetamide
CID 3202604
N-Cyclopentyl-2-pyridin-4-yl-2-[(2-thiophen-2-yl-acetyl)-m-tolyl-amino]-acetamide
CID 3202606
N-Cyclopentyl-2-[N-phenyl-2-(thiophen-2-YL)acetamido]-2-(pyridin-4-YL)acetamide
CID 3202613
N-cyclopentyl-2-phenyl-2-[pyridin-3-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202877
N-{5-ethyl-3-[(4-methyl-1-piperazinyl)(4-pyridinyl)methyl]-2-thienyl}benzamide
CID 3534616
N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide
CID 16191204

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 97471068) is 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is CN(C)[C@@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1ccncc1.
What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is QTGKQJAATXYPHT-SJORKVTESA-N. The full InChI is InChI=1S/C18H23N3OS/c1-20(2)16-7-10-21(18(22)13-15-4-3-11-23-15)17(16)12-14-5-8-19-9-6-14/h3-6,8-9,11,16-17H,7,10,12-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 329.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97471068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).