propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride

C26H30ClN3O2S — CID 67322452

IUPACpropan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(Sc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C26H29N3O2S.ClH/c1-20(2)31-26(30)24-9-6-14-27-25(24)29-17-15-28(16-18-29)19-21-10-12-23(13-11-21)32-22-7-4-3-5-8-22;/h3-14,20H,15-19H2,1-2H3;1H
InChIKeyYBPFOQSMBXNOST-UHFFFAOYSA-N
MW484.07 g/mol
LogP5.54
Rot. Bonds7

About propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride

propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride (PubChem CID 67322452) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
PubChem CID67322452
Molecular FormulaC26H30ClN3O2S
Molecular Weight484.07 g/mol
Exact Mass483.17
IUPAC Namepropan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(Sc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C26H29N3O2S.ClH/c1-20(2)31-26(30)24-9-6-14-27-25(24)29-17-15-28(16-18-29)19-21-10-12-23(13-11-21)32-22-7-4-3-5-8-22;/h3-14,20H,15-19H2,1-2H3;1H
InChIKeyYBPFOQSMBXNOST-UHFFFAOYSA-N
XLogP5.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
CID 67323087
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
propan-2-yl 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53340242
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
propan-2-yl 2-[4-[[4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324010
2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123424843
propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322918
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride (CID 67322452) is propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(Sc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is YBPFOQSMBXNOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S.ClH/c1-20(2)31-26(30)24-9-6-14-27-25(24)29-17-15-28(16-18-29)19-21-10-12-23(13-11-21)32-22-7-4-3-5-8-22;/h3-14,20H,15-19H2,1-2H3;1H.
What are the key properties of propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 484.07 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67322452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).