(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid

C20H22N2O4S — CID 122115454

IUPAC(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C20H22N2O4S/c1-13-16(20(25)26)4-2-10-22(13)19(24)15-8-6-14(7-9-15)12-21-18(23)17-5-3-11-27-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,21,23)(H,25,26)/t13-,16-/m1/s1
InChIKeyAHBZPLBYIRTBQX-CZUORRHYSA-N
MW386.47 g/mol
LogP3.00
Rot. Bonds5

About (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 122115454) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
PubChem CID122115454
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C20H22N2O4S/c1-13-16(20(25)26)4-2-10-22(13)19(24)15-8-6-14(7-9-15)12-21-18(23)17-5-3-11-27-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,21,23)(H,25,26)/t13-,16-/m1/s1
InChIKeyAHBZPLBYIRTBQX-CZUORRHYSA-N
XLogP3.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

N-[[4-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 119468196
5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122118715
N-[[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide;hydrochloride
CID 119397160
N-propyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxamide
CID 49401377
N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 136529433
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009
N-[[4-[(2-methylpiperidin-3-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 120574736
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
CID 46492559
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
N-[[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 86998391

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid (CID 122115454) is (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(CNC(=O)c2cccs2)cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is AHBZPLBYIRTBQX-CZUORRHYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-16(20(25)26)4-2-10-22(13)19(24)15-8-6-14(7-9-15)12-21-18(23)17-5-3-11-27-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,21,23)(H,25,26)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).