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

C18H20N2O4S2 — CID 119250807

IUPAC4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid
SMILESCc1nc(CSc2ccccc2C(=O)N2CCC(O)(C(=O)O)CC2)cs1
InChIInChI=1S/C18H20N2O4S2/c1-12-19-13(10-25-12)11-26-15-5-3-2-4-14(15)16(21)20-8-6-18(24,7-9-20)17(22)23/h2-5,10,24H,6-9,11H2,1H3,(H,22,23)
InChIKeyURJWDYGQLRVKOR-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.80
Rot. Bonds5

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

4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 119250807) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid
PubChem CID119250807
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid
SMILESCc1nc(CSc2ccccc2C(=O)N2CCC(O)(C(=O)O)CC2)cs1
InChIInChI=1S/C18H20N2O4S2/c1-12-19-13(10-25-12)11-26-15-5-3-2-4-14(15)16(21)20-8-6-18(24,7-9-20)17(22)23/h2-5,10,24H,6-9,11H2,1H3,(H,22,23)
InChIKeyURJWDYGQLRVKOR-UHFFFAOYSA-N
XLogP2.80
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid (CID 119250807) is 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid is Cc1nc(CSc2ccccc2C(=O)N2CCC(O)(C(=O)O)CC2)cs1.
What is the InChIKey of 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is URJWDYGQLRVKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-12-19-13(10-25-12)11-26-15-5-3-2-4-14(15)16(21)20-8-6-18(24,7-9-20)17(22)23/h2-5,10,24H,6-9,11H2,1H3,(H,22,23).
What are the key properties of 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119250807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).