2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid

C21H30N4O5S — CID 166105609

IUPAC2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
SMILESCCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CCS(=O)(=O)O)nc2C)C1
InChIInChI=1S/C21H30N4O5S/c1-4-30-20(26)13-15-6-5-7-16(12-15)17-8-9-18(22-14(17)2)21-19(25(3)24-23-21)10-11-31(27,28)29/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28,29)
InChIKeyCRFGJWSDAJXQCG-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.84
Rot. Bonds8

About 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid

2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid (PubChem CID 166105609) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
PubChem CID166105609
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
SMILESCCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CCS(=O)(=O)O)nc2C)C1
InChIInChI=1S/C21H30N4O5S/c1-4-30-20(26)13-15-6-5-7-16(12-15)17-8-9-18(22-14(17)2)21-19(25(3)24-23-21)10-11-31(27,28)29/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28,29)
InChIKeyCRFGJWSDAJXQCG-UHFFFAOYSA-N
XLogP2.84
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
CID 166105547
2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
CID 166105673
methyl 2-[5-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-3-yl]acetate
CID 166105611
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096113
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
propan-2-yl 2-[(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopentyl]acetate
CID 156900170
methyl 2-[(2R,6R)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 176826623
methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 175791954
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684805

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid (CID 166105609) is 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid is CCOC(=O)CC1CCCC(c2ccc(-c3nnn(C)c3CCS(=O)(=O)O)nc2C)C1.
What is the InChIKey of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
The InChIKey is CRFGJWSDAJXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-4-30-20(26)13-15-6-5-7-16(12-15)17-8-9-18(22-14(17)2)21-19(25(3)24-23-21)10-11-31(27,28)29/h8-9,15-16H,4-7,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid?
2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid has a molecular weight of 450.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid is sourced from PubChem (CID 166105609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).