3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C24H26N2O4S — CID 95830703

IUPAC3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1OCC(=O)N1CCCC[C@H]1Cc1c(C(N)=O)sc2ccccc12
InChIInChI=1S/C24H26N2O4S/c1-29-19-10-3-4-11-20(19)30-15-22(27)26-13-7-6-8-16(26)14-18-17-9-2-5-12-21(17)31-23(18)24(25)28/h2-5,9-12,16H,6-8,13-15H2,1H3,(H2,25,28)/t16-/m0/s1
InChIKeyFGHJYQFPJIZNKS-INIZCTEOSA-N
MW438.55 g/mol
LogP4.01
Rot. Bonds7

About 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830703) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830703
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1OCC(=O)N1CCCC[C@H]1Cc1c(C(N)=O)sc2ccccc12
InChIInChI=1S/C24H26N2O4S/c1-29-19-10-3-4-11-20(19)30-15-22(27)26-13-7-6-8-16(26)14-18-17-9-2-5-12-21(17)31-23(18)24(25)28/h2-5,9-12,16H,6-8,13-15H2,1H3,(H2,25,28)/t16-/m0/s1
InChIKeyFGHJYQFPJIZNKS-INIZCTEOSA-N
XLogP4.01
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830568
1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 29339333
3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830658
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433
3-[[(2S)-1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830410
3-[[1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259893
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830391

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830703) is 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is COc1ccccc1OCC(=O)N1CCCC[C@H]1Cc1c(C(N)=O)sc2ccccc12.
What is the InChIKey of 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FGHJYQFPJIZNKS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-29-19-10-3-4-11-20(19)30-15-22(27)26-13-7-6-8-16(26)14-18-17-9-2-5-12-21(17)31-23(18)24(25)28/h2-5,9-12,16H,6-8,13-15H2,1H3,(H2,25,28)/t16-/m0/s1.
What are the key properties of 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).