1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H29N3O3S2 — CID 134709129

IUPAC1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(CN3CCCC3)cs2)C[C@H]1O
InChIInChI=1S/C17H29N3O3S2/c1-18(2)25(22,23)13-15-9-20(11-17(15)21)10-16-7-14(12-24-16)8-19-5-3-4-6-19/h7,12,15,17,21H,3-6,8-11,13H2,1-2H3/t15-,17+/m0/s1
InChIKeyWCHNPUABZMYELX-DOTOQJQBSA-N
MW387.57 g/mol
LogP1.03
Rot. Bonds7

About 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134709129) has the molecular formula C17H29N3O3S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134709129
Molecular FormulaC17H29N3O3S2
Molecular Weight387.57 g/mol
Exact Mass387.17
IUPAC Name1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(CN3CCCC3)cs2)C[C@H]1O
InChIInChI=1S/C17H29N3O3S2/c1-18(2)25(22,23)13-15-9-20(11-17(15)21)10-16-7-14(12-24-16)8-19-5-3-4-6-19/h7,12,15,17,21H,3-6,8-11,13H2,1-2H3/t15-,17+/m0/s1
InChIKeyWCHNPUABZMYELX-DOTOQJQBSA-N
XLogP1.03
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 70708646
(2S,4R)-4-amino-N-methyl-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 56722804
1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713390
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706593
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998
1-[(3R,4R)-4-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706006
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987
N,N-dimethyl-1-[1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]ethanamine
CID 70711258
1-methyl-4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]piperidine
CID 56901814
1-[(3R,4S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134700574
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
1-[(3R,4S)-4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705370

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134709129) is 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc(CN3CCCC3)cs2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is WCHNPUABZMYELX-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H29N3O3S2/c1-18(2)25(22,23)13-15-9-20(11-17(15)21)10-16-7-14(12-24-16)8-19-5-3-4-6-19/h7,12,15,17,21H,3-6,8-11,13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 387.57 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134709129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).