(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

C24H29N3O3S2 — CID 70173925

IUPAC(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C24H29N3O3S2/c1-30-19-5-6-22-20(15-19)17(7-9-25-22)3-2-4-18-8-11-27(16-21(18)23(28)29)12-14-32-24-26-10-13-31-24/h5-7,9-10,13,15,18,21H,2-4,8,11-12,14,16H2,1H3,(H,28,29)/t18-,21+/m1/s1
InChIKeySTMXBJUAURPKGT-NQIIRXRSSA-N
MW471.65 g/mol
LogP4.84
Rot. Bonds10

About (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 70173925) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
PubChem CID70173925
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C24H29N3O3S2/c1-30-19-5-6-22-20(15-19)17(7-9-25-22)3-2-4-18-8-11-27(16-21(18)23(28)29)12-14-32-24-26-10-13-31-24/h5-7,9-10,13,15,18,21H,2-4,8,11-12,14,16H2,1H3,(H,28,29)/t18-,21+/m1/s1
InChIKeySTMXBJUAURPKGT-NQIIRXRSSA-N
XLogP4.84
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
(3R,4R)-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 152768482
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177457
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-thiazol-2-ylsulfanyl)propyl]piperidine-3-carboxylic acid
CID 70175739
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 69346381
2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70174117
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
CID 70175142
(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 69398239
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175773

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (CID 70173925) is (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is STMXBJUAURPKGT-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-30-19-5-6-22-20(15-19)17(7-9-25-22)3-2-4-18-8-11-27(16-21(18)23(28)29)12-14-32-24-26-10-13-31-24/h5-7,9-10,13,15,18,21H,2-4,8,11-12,14,16H2,1H3,(H,28,29)/t18-,21+/m1/s1.
What are the key properties of (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 471.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70173925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).