methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate

C22H29N3O2S — CID 118263619

IUPACmethyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccsc2)cnc1N1CCC(NC2CCCCC2)CC1
InChIInChI=1S/C22H29N3O2S/c1-27-22(26)20-13-17(16-9-12-28-15-16)14-23-21(20)25-10-7-19(8-11-25)24-18-5-3-2-4-6-18/h9,12-15,18-19,24H,2-8,10-11H2,1H3
InChIKeyOFJASWNKYNLFOY-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate

methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate (PubChem CID 118263619) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate
PubChem CID118263619
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Namemethyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccsc2)cnc1N1CCC(NC2CCCCC2)CC1
InChIInChI=1S/C22H29N3O2S/c1-27-22(26)20-13-17(16-9-12-28-15-16)14-23-21(20)25-10-7-19(8-11-25)24-18-5-3-2-4-6-18/h9,12-15,18-19,24H,2-8,10-11H2,1H3
InChIKeyOFJASWNKYNLFOY-UHFFFAOYSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate (CID 118263619) is methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2ccsc2)cnc1N1CCC(NC2CCCCC2)CC1.
What is the InChIKey of methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate?
The InChIKey is OFJASWNKYNLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-27-22(26)20-13-17(16-9-12-28-15-16)14-23-21(20)25-10-7-19(8-11-25)24-18-5-3-2-4-6-18/h9,12-15,18-19,24H,2-8,10-11H2,1H3.
What are the key properties of methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate?
methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate is sourced from PubChem (CID 118263619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).