(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

C17H22N4OS — CID 94096719

IUPAC(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCN(C)c1cc(CNC(=O)N2CCC[C@H]2c2ccsc2)ccn1
InChIInChI=1S/C17H22N4OS/c1-20(2)16-10-13(5-7-18-16)11-19-17(22)21-8-3-4-15(21)14-6-9-23-12-14/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyGGCSPKOYUIZXFS-HNNXBMFYSA-N
MW330.46 g/mol
LogP3.26
Rot. Bonds4

About (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 94096719) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID94096719
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCN(C)c1cc(CNC(=O)N2CCC[C@H]2c2ccsc2)ccn1
InChIInChI=1S/C17H22N4OS/c1-20(2)16-10-13(5-7-18-16)11-19-17(22)21-8-3-4-15(21)14-6-9-23-12-14/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyGGCSPKOYUIZXFS-HNNXBMFYSA-N
XLogP3.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94054166
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246800
N-[(2-methoxy-3-pyridinyl)methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 51084353
(3R)-3-acetamido-N-[[2-(dimethylamino)-4-pyridinyl]methyl]piperidine-1-carboxamide
CID 97098486
3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019398
2-pyridin-3-yl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 136577377
(2S)-N-(2-oxo-2-piperidin-1-ylethyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94103812
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
CID 97311356
(2R)-N-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94030715
1-(3,5-dichlorobenzoyl)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55637087
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 60509890
(2R)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94053971

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (CID 94096719) is (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is CN(C)c1cc(CNC(=O)N2CCC[C@H]2c2ccsc2)ccn1.
What is the InChIKey of (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is GGCSPKOYUIZXFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-20(2)16-10-13(5-7-18-16)11-19-17(22)21-8-3-4-15(21)14-6-9-23-12-14/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
(2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 94096719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).