2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid

C20H21N3O3S — CID 56879807

IUPAC2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)O)CC[C@H]1N
InChIInChI=1S/C20H21N3O3S/c1-26-16-11-23(9-8-14(16)21)19-13(20(24)25)6-7-15(22-19)18-10-12-4-2-3-5-17(12)27-18/h2-7,10,14,16H,8-9,11,21H2,1H3,(H,24,25)/t14-,16+/m1/s1
InChIKeyARZUVMDMUNTMQO-ZBFHGGJFSA-N
MW383.47 g/mol
LogP3.21
Rot. Bonds4

About 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid

2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid (PubChem CID 56879807) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid
PubChem CID56879807
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)O)CC[C@H]1N
InChIInChI=1S/C20H21N3O3S/c1-26-16-11-23(9-8-14(16)21)19-13(20(24)25)6-7-15(22-19)18-10-12-4-2-3-5-17(12)27-18/h2-7,10,14,16H,8-9,11,21H2,1H3,(H,24,25)/t14-,16+/m1/s1
InChIKeyARZUVMDMUNTMQO-ZBFHGGJFSA-N
XLogP3.21
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389807
3-Amino-6-[4-[[2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 21928017
3-amino-6-[4-[[(2S)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 69241114
3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 69241200
3-amino-6-[4-[[(2S)-2-hydroxy-2-(6-methylpyridin-2-yl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[3,2-c]pyridine-2-carboxamide
CID 69560355
3-Amino-6-[4-[[2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[3,2-c]pyridine-2-carboxamide
CID 69560363
5-[2-Fluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-methoxy-2-morpholin-4-ylethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 91034264
3-Amino-6-[4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269068
3-Amino-6-[4-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269160
3-Amino-6-[4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269253
3-Amino-6-[4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269330
3-amino-6-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 23405989

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid (CID 56879807) is 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid is CO[C@H]1CN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)O)CC[C@H]1N.
What is the InChIKey of 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid?
The InChIKey is ARZUVMDMUNTMQO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-16-11-23(9-8-14(16)21)19-13(20(24)25)6-7-15(22-19)18-10-12-4-2-3-5-17(12)27-18/h2-7,10,14,16H,8-9,11,21H2,1H3,(H,24,25)/t14-,16+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid?
2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 56879807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).