N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide

C20H25N3O3S — CID 170508722

IUPACN-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(-c3ccc(CS(C)(=O)=O)cn3)cc2)C1
InChIInChI=1S/C20H25N3O3S/c1-15(24)22-19-9-10-23(13-19)12-16-3-6-18(7-4-16)20-8-5-17(11-21-20)14-27(2,25)26/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,22,24)
InChIKeyJDXCMCDATDKSCW-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.00
Rot. Bonds6

About N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide

N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 170508722) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID170508722
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2ccc(-c3ccc(CS(C)(=O)=O)cn3)cc2)C1
InChIInChI=1S/C20H25N3O3S/c1-15(24)22-19-9-10-23(13-19)12-16-3-6-18(7-4-16)20-8-5-17(11-21-20)14-27(2,25)26/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,22,24)
InChIKeyJDXCMCDATDKSCW-UHFFFAOYSA-N
XLogP2.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[6-(methylamino)-3-pyridinyl]methyl]pyrrolidin-3-yl]acetamide
CID 113402639
N-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]acetamide
CID 99956372
N-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]acetamide
CID 77097348
N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 134803652
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
N-[(3S)-1-[[4-(difluoromethylsulfanyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 94801163
4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199946
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
1-cyclopentyl-3-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 95107233
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide (CID 170508722) is N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(-c3ccc(CS(C)(=O)=O)cn3)cc2)C1.
What is the InChIKey of N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is JDXCMCDATDKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15(24)22-19-9-10-23(13-19)12-16-3-6-18(7-4-16)20-8-5-17(11-21-20)14-27(2,25)26/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,22,24).
What are the key properties of N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide?
N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 387.51 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 170508722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).