N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C21H29N3O3S2 — CID 95830557

IUPACN,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H29N3O3S2/c1-22(2)21(25)20-18(17-10-3-4-11-19(17)28-20)15-16-9-5-6-14-24(16)29(26,27)23-12-7-8-13-23/h3-4,10-11,16H,5-9,12-15H2,1-2H3/t16-/m1/s1
InChIKeyWVQIEGFXJIEKBL-MRXNPFEDSA-N
MW435.62 g/mol
LogP3.34
Rot. Bonds5

About N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830557) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830557
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC NameN,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H29N3O3S2/c1-22(2)21(25)20-18(17-10-3-4-11-19(17)28-20)15-16-9-5-6-14-24(16)29(26,27)23-12-7-8-13-23/h3-4,10-11,16H,5-9,12-15H2,1-2H3/t16-/m1/s1
InChIKeyWVQIEGFXJIEKBL-MRXNPFEDSA-N
XLogP3.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(dimethylsulfamoyl)piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 110259969
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
N-(2-methoxyethyl)-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259945
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
morpholin-4-yl-[3-[[(2R)-1-pyrimidin-2-ylpiperidin-2-yl]methyl]-1-benzothiophen-2-yl]methanone
CID 95830655
3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830658

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830557) is N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1S(=O)(=O)N1CCCC1.
What is the InChIKey of N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WVQIEGFXJIEKBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-22(2)21(25)20-18(17-10-3-4-11-19(17)28-20)15-16-9-5-6-14-24(16)29(26,27)23-12-7-8-13-23/h3-4,10-11,16H,5-9,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).