3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C25H28N2O3S — CID 95830568

IUPAC3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCOCc1ccc(C(=O)N2CCCC[C@@H]2Cc2c(C(N)=O)sc3ccccc23)cc1
InChIInChI=1S/C25H28N2O3S/c1-2-30-16-17-10-12-18(13-11-17)25(29)27-14-6-5-7-19(27)15-21-20-8-3-4-9-22(20)31-23(21)24(26)28/h3-4,8-13,19H,2,5-7,14-16H2,1H3,(H2,26,28)/t19-/m1/s1
InChIKeyAPQNHCMZURKUSF-LJQANCHMSA-N
MW436.58 g/mol
LogP4.77
Rot. Bonds7

About 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830568) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830568
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCOCc1ccc(C(=O)N2CCCC[C@@H]2Cc2c(C(N)=O)sc3ccccc23)cc1
InChIInChI=1S/C25H28N2O3S/c1-2-30-16-17-10-12-18(13-11-17)25(29)27-14-6-5-7-19(27)15-21-20-8-3-4-9-22(20)31-23(21)24(26)28/h3-4,8-13,19H,2,5-7,14-16H2,1H3,(H2,26,28)/t19-/m1/s1
InChIKeyAPQNHCMZURKUSF-LJQANCHMSA-N
XLogP4.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
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
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-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830391
(2-ethylpiperidin-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 55334521
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830381
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830568) is 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is CCOCc1ccc(C(=O)N2CCCC[C@@H]2Cc2c(C(N)=O)sc3ccccc23)cc1.
What is the InChIKey of 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is APQNHCMZURKUSF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-2-30-16-17-10-12-18(13-11-17)25(29)27-14-6-5-7-19(27)15-21-20-8-3-4-9-22(20)31-23(21)24(26)28/h3-4,8-13,19H,2,5-7,14-16H2,1H3,(H2,26,28)/t19-/m1/s1.
What are the key properties of 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).