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

C14H20N2O3S2 — CID 66263006

IUPAC(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
SMILESCc1nc(CSCCC(=O)N2CCCC[C@H]2C(=O)O)cs1
InChIInChI=1S/C14H20N2O3S2/c1-10-15-11(9-21-10)8-20-7-5-13(17)16-6-3-2-4-12(16)14(18)19/h9,12H,2-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyYELGNUIIVYOWKH-LBPRGKRZSA-N
MW328.46 g/mol
LogP2.54
Rot. Bonds6

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

(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 66263006) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
PubChem CID66263006
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
SMILESCc1nc(CSCCC(=O)N2CCCC[C@H]2C(=O)O)cs1
InChIInChI=1S/C14H20N2O3S2/c1-10-15-11(9-21-10)8-20-7-5-13(17)16-6-3-2-4-12(16)14(18)19/h9,12H,2-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyYELGNUIIVYOWKH-LBPRGKRZSA-N
XLogP2.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974
2-[1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidin-2-yl]acetic acid
CID 61370665
(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 61153698
(2R,4R)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 79000619
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
methyl (2R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
CID 79833335
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 107069936
ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
CID 78915899
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81118867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid (CID 66263006) is (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid is Cc1nc(CSCCC(=O)N2CCCC[C@H]2C(=O)O)cs1.
What is the InChIKey of (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is YELGNUIIVYOWKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10-15-11(9-21-10)8-20-7-5-13(17)16-6-3-2-4-12(16)14(18)19/h9,12H,2-8H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 328.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66263006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).