4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

C20H21N3O2S — CID 135368567

IUPAC4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1
InChIInChI=1S/C20H21N3O2S/c24-19(25)18-11-16(15-7-3-1-4-8-15)12-23(18)13-17-14-26-20(21-17)22-9-5-2-6-10-22/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2,(H,24,25)
InChIKeyIERUQHGIGZGXQI-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.35
Rot. Bonds5

About 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 135368567) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID135368567
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1
InChIInChI=1S/C20H21N3O2S/c24-19(25)18-11-16(15-7-3-1-4-8-15)12-23(18)13-17-14-26-20(21-17)22-9-5-2-6-10-22/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2,(H,24,25)
InChIKeyIERUQHGIGZGXQI-UHFFFAOYSA-N
XLogP4.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 135368567) is 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1.
What is the InChIKey of 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is IERUQHGIGZGXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(25)18-11-16(15-7-3-1-4-8-15)12-23(18)13-17-14-26-20(21-17)22-9-5-2-6-10-22/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2,(H,24,25).
What are the key properties of 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 135368567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).