1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid

C25H27ClN4O2S — CID 134345729

IUPAC1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2cccc(SNc3ccc(Cl)c(-c4ccccc4C)n3)n2)C1
InChIInChI=1S/C25H27ClN4O2S/c1-3-25(24(31)32)14-7-15-30(16-25)21-10-6-11-22(28-21)33-29-20-13-12-19(26)23(27-20)18-9-5-4-8-17(18)2/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,27,29)(H,31,32)
InChIKeyBWYPSNLBRWAUAO-UHFFFAOYSA-N
MW483.04 g/mol
LogP6.31
Rot. Bonds7

About 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid

1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 134345729) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID134345729
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2cccc(SNc3ccc(Cl)c(-c4ccccc4C)n3)n2)C1
InChIInChI=1S/C25H27ClN4O2S/c1-3-25(24(31)32)14-7-15-30(16-25)21-10-6-11-22(28-21)33-29-20-13-12-19(26)23(27-20)18-9-5-4-8-17(18)2/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,27,29)(H,31,32)
InChIKeyBWYPSNLBRWAUAO-UHFFFAOYSA-N
XLogP6.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[[5-chloro-6-(2-propan-2-ylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 166716923
1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
CID 166716803
5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
CID 166716961
(3R)-1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134328854
1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 134345726
(3R)-3-methyl-1-[6-[[6-[2-(2-methylpropoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 134345753
1-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]azetidin-3-ol
CID 166716844
tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate
CID 142297272
1-[6-[[5-chloro-6-(2-phenylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 155046808
1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 166716903
6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
CID 166716752
1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 79827542

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid (CID 134345729) is 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2cccc(SNc3ccc(Cl)c(-c4ccccc4C)n3)n2)C1.
What is the InChIKey of 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is BWYPSNLBRWAUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-3-25(24(31)32)14-7-15-30(16-25)21-10-6-11-22(28-21)33-29-20-13-12-19(26)23(27-20)18-9-5-4-8-17(18)2/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,27,29)(H,31,32).
What are the key properties of 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid?
1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 483.04 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 134345729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).