2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid

C13H20N2O2S2 — CID 114238469

IUPAC2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N2CCC(SC)CC2)sc1C(=O)O
InChIInChI=1S/C13H20N2O2S2/c1-3-4-10-11(12(16)17)19-13(14-10)15-7-5-9(18-2)6-8-15/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyYRVLQGGZQYLJAD-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.13
Rot. Bonds5

About 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid

2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114238469) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID114238469
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N2CCC(SC)CC2)sc1C(=O)O
InChIInChI=1S/C13H20N2O2S2/c1-3-4-10-11(12(16)17)19-13(14-10)15-7-5-9(18-2)6-8-15/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyYRVLQGGZQYLJAD-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid (CID 114238469) is 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N2CCC(SC)CC2)sc1C(=O)O.
What is the InChIKey of 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YRVLQGGZQYLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-4-10-11(12(16)17)19-13(14-10)15-7-5-9(18-2)6-8-15/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid?
2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 300.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114238469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).