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

C15H19N3O2S — CID 142463461

IUPAC4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C15H19N3O2S/c1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17/h7-8,10H,2-6,9H2,1H3,(H,19,20)
InChIKeyIQPUAOODUMAIQY-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.99
Rot. Bonds4

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

4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 142463461) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID142463461
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C15H19N3O2S/c1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17/h7-8,10H,2-6,9H2,1H3,(H,19,20)
InChIKeyIQPUAOODUMAIQY-UHFFFAOYSA-N
XLogP2.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 142463461) is 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is IQPUAOODUMAIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17/h7-8,10H,2-6,9H2,1H3,(H,19,20).
What are the key properties of 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 142463461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).