3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C25H23N3O2S — CID 95830658

IUPAC3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1cccc2ncccc12
InChIInChI=1S/C25H23N3O2S/c26-24(29)23-20(18-8-1-2-12-22(18)31-23)15-16-7-3-4-14-28(16)25(30)19-9-5-11-21-17(19)10-6-13-27-21/h1-2,5-6,8-13,16H,3-4,7,14-15H2,(H2,26,29)/t16-/m0/s1
InChIKeyXFFFGERJSNLBEN-INIZCTEOSA-N
MW429.55 g/mol
LogP4.79
Rot. Bonds4

About 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830658) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830658
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1cccc2ncccc12
InChIInChI=1S/C25H23N3O2S/c26-24(29)23-20(18-8-1-2-12-22(18)31-23)15-16-7-3-4-14-28(16)25(30)19-9-5-11-21-17(19)10-6-13-27-21/h1-2,5-6,8-13,16H,3-4,7,14-15H2,(H2,26,29)/t16-/m0/s1
InChIKeyXFFFGERJSNLBEN-INIZCTEOSA-N
XLogP4.79
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830568
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
3-[[(2S)-1-[5-methyl-4-(pyrazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830391
3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 95830797
morpholin-4-yl-[3-[[(2R)-1-pyrimidin-2-ylpiperidin-2-yl]methyl]-1-benzothiophen-2-yl]methanone
CID 95830655
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 110103671
1,1,1-trifluoro-N-[[1-(quinoline-4-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 175075164
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433
N,N-dimethyl-1-(quinoline-5-carbonyl)pyrrolidine-2-carboxamide
CID 42940173

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830658) is 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is NC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1cccc2ncccc12.
What is the InChIKey of 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XFFFGERJSNLBEN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3O2S/c26-24(29)23-20(18-8-1-2-12-22(18)31-23)15-16-7-3-4-14-28(16)25(30)19-9-5-11-21-17(19)10-6-13-27-21/h1-2,5-6,8-13,16H,3-4,7,14-15H2,(H2,26,29)/t16-/m0/s1.
What are the key properties of 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).