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

C13H18N2O3S2 — CID 43170458

IUPAC1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C13H18N2O3S2/c1-9-14-11(7-20-9)6-19-8-12(16)15-4-2-10(3-5-15)13(17)18/h7,10H,2-6,8H2,1H3,(H,17,18)
InChIKeyJXNOGYZGKYLVJT-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.01
Rot. Bonds5

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

1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 43170458) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid
PubChem CID43170458
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C13H18N2O3S2/c1-9-14-11(7-20-9)6-19-8-12(16)15-4-2-10(3-5-15)13(17)18/h7,10H,2-6,8H2,1H3,(H,17,18)
InChIKeyJXNOGYZGKYLVJT-UHFFFAOYSA-N
XLogP2.01
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Related Compounds

1-((2-Methyl-1,3-thiazol-4-yl)methyl)piperidine-4-carboxylic acid
CID 16227590
2,6-Dimethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 136555555
1-[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-4-carboxylic acid
CID 119166859
4-[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoic acid
CID 119994897
4-Oxo-4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]butanoic acid
CID 121918723
1-[4-(4-Ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 53016843
1-[4-(4-Isopropyl-1,3-thiazol-2-yl)piperidino]-2-methyl-1-propanone
CID 53016856
1-(4-(((4-Methylthiazol-2-yl)thio)methyl)piperidin-1-yl)ethanone
CID 71800754
Ethyl 4-(4-(((4-methylthiazol-2-yl)thio)methyl)piperidin-1-yl)-4-oxobutanoate
CID 71800757
Ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
4-[4-(Cyclohexylsulfanylmethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 66971935
1-[4-(4-Ethyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 70955013

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid (CID 43170458) is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid is Cc1nc(CSCC(=O)N2CCC(C(=O)O)CC2)cs1.
What is the InChIKey of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is JXNOGYZGKYLVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-14-11(7-20-9)6-19-8-12(16)15-4-2-10(3-5-15)13(17)18/h7,10H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43170458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).