4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid

C22H22N2O3S — CID 119168407

IUPAC4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(c1cccn1Cc1cccs1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3S/c25-20(19-9-4-12-24(19)16-18-8-5-15-28-18)23-13-10-22(11-14-23,21(26)27)17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14,16H2,(H,26,27)
InChIKeyORAUXSPNZPDKNF-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.86
Rot. Bonds5

About 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid

4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 119168407) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID119168407
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(c1cccn1Cc1cccs1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3S/c25-20(19-9-4-12-24(19)16-18-8-5-15-28-18)23-13-10-22(11-14-23,21(26)27)17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14,16H2,(H,26,27)
InChIKeyORAUXSPNZPDKNF-UHFFFAOYSA-N
XLogP3.86
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610385
2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178450
(4-aminopiperidin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone;hydrochloride
CID 119376847
(3R)-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610662
N,N-diethyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55930197
1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]piperidin-2-one
CID 99818850
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95589892
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55940011
[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 126795760
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55928780
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95293574

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid (CID 119168407) is 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid is O=C(c1cccn1Cc1cccs1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is ORAUXSPNZPDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-20(19-9-4-12-24(19)16-18-8-5-15-28-18)23-13-10-22(11-14-23,21(26)27)17-6-2-1-3-7-17/h1-9,12,15H,10-11,13-14,16H2,(H,26,27).
What are the key properties of 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid?
4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 394.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119168407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).