3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid

C14H20N2O3S2 — CID 107069936

IUPAC3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCCC(C)C2C(=O)O)cs1
InChIInChI=1S/C14H20N2O3S2/c1-9-4-3-5-16(13(9)14(18)19)12(17)8-20-6-11-7-21-10(2)15-11/h7,9,13H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyRNGNBZIHXZQBPZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.40
Rot. Bonds5

About 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid

3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid (PubChem CID 107069936) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
PubChem CID107069936
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCCC(C)C2C(=O)O)cs1
InChIInChI=1S/C14H20N2O3S2/c1-9-4-3-5-16(13(9)14(18)19)12(17)8-20-6-11-7-21-10(2)15-11/h7,9,13H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyRNGNBZIHXZQBPZ-UHFFFAOYSA-N
XLogP2.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoic acid
CID 121924144
1-[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid
CID 119176355
(2R)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid
CID 120283662
6-Oxo-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]hexanoic acid
CID 121918742
4-Methyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-2-carboxylic acid
CID 121957378
4-Methyl-1-[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 121958035
1-{[2-(Ethylthio)-1,3-thiazol-4-yl]acetyl}piperidine-2-carboxylic acid
CID 47000553
4-(Dimethylamino)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylic acid
CID 134072185
4-[2-(4-Ethyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 18446338
4-[2-(4-Methyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 18446339
4-[2-(4-Methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
CID 18446419
2-[Carboxy-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
CID 22143894

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid (CID 107069936) is 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid is Cc1nc(CSCC(=O)N2CCCC(C)C2C(=O)O)cs1.
What is the InChIKey of 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is RNGNBZIHXZQBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9-4-3-5-16(13(9)14(18)19)12(17)8-20-6-11-7-21-10(2)15-11/h7,9,13H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 328.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107069936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).