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

C13H18N2O3S2 — CID 81118867

IUPAC(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCC[C@@H](C(=O)O)C2)cs1
InChIInChI=1S/C13H18N2O3S2/c1-9-14-11(7-20-9)6-19-8-12(16)15-4-2-3-10(5-15)13(17)18/h7,10H,2-6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyRXAFNOHPBRANFD-SNVBAGLBSA-N
MW314.43 g/mol
LogP2.01
Rot. Bonds5

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

(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 81118867) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
PubChem CID81118867
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCC[C@@H](C(=O)O)C2)cs1
InChIInChI=1S/C13H18N2O3S2/c1-9-14-11(7-20-9)6-19-8-12(16)15-4-2-3-10(5-15)13(17)18/h7,10H,2-6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyRXAFNOHPBRANFD-SNVBAGLBSA-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

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Related Compounds

(3S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-3-carboxylic acid
CID 119173516
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 107069936
1-[2-(hydroxymethyl)morpholin-4-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
CID 81208290
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
CID 80706815
(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 66263006
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 62371849
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-[1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidin-2-yl]acetic acid
CID 61370665

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (CID 81118867) is (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is Cc1nc(CSCC(=O)N2CCC[C@@H](C(=O)O)C2)cs1.
What is the InChIKey of (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is RXAFNOHPBRANFD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-14-11(7-20-9)6-19-8-12(16)15-4-2-3-10(5-15)13(17)18/h7,10H,2-6,8H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-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 (3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81118867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).