4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

C16H21N3O2S — CID 142463609

IUPAC4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C16H21N3O2S/c1-11-8-14(15(20)21)19(9-11)10-13-12(2)22-16(17-13)18-6-4-3-5-7-18/h8-9H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyZPSXHCKWKUAFAH-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.30
Rot. Bonds4

About 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 142463609) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID142463609
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C16H21N3O2S/c1-11-8-14(15(20)21)19(9-11)10-13-12(2)22-16(17-13)18-6-4-3-5-7-18/h8-9H,3-7,10H2,1-2H3,(H,20,21)
InChIKeyZPSXHCKWKUAFAH-UHFFFAOYSA-N
XLogP3.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 142463609) is 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)n(Cc2nc(N3CCCCC3)sc2C)c1.
What is the InChIKey of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is ZPSXHCKWKUAFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-8-14(15(20)21)19(9-11)10-13-12(2)22-16(17-13)18-6-4-3-5-7-18/h8-9H,3-7,10H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 142463609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).