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

C20H22N2O4S — CID 122118715

IUPAC5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C1
InChIInChI=1S/C20H22N2O4S/c1-13-9-16(20(25)26)12-22(11-13)19(24)15-6-4-14(5-7-15)10-21-18(23)17-3-2-8-27-17/h2-8,13,16H,9-12H2,1H3,(H,21,23)(H,25,26)
InChIKeyHGGSMQYDTZHRRA-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.86
Rot. Bonds5

About 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid

5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 122118715) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
PubChem CID122118715
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C1
InChIInChI=1S/C20H22N2O4S/c1-13-9-16(20(25)26)12-22(11-13)19(24)15-6-4-14(5-7-15)10-21-18(23)17-3-2-8-27-17/h2-8,13,16H,9-12H2,1H3,(H,21,23)(H,25,26)
InChIKeyHGGSMQYDTZHRRA-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122115454
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
N-[[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide;hydrochloride
CID 119397160
5-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122118795
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
CID 46492559
N-[[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 86998391
N-[[4-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 119468196
N-benzyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511042
N-benzylthiophene-2-carboxamide
CID 574227
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123831
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid (CID 122118715) is 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C1.
What is the InChIKey of 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is HGGSMQYDTZHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-9-16(20(25)26)12-22(11-13)19(24)15-6-4-14(5-7-15)10-21-18(23)17-3-2-8-27-17/h2-8,13,16H,9-12H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid?
5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).