2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine

C22H28N6O2S — CID 155092253

IUPAC2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
SMILESCC(c1ccccn1)n1cc(CN2CCC(c3cccc(CNS(=O)O)c3)CC2)nn1
InChIInChI=1S/C22H28N6O2S/c1-17(22-7-2-3-10-23-22)28-16-21(25-26-28)15-27-11-8-19(9-12-27)20-6-4-5-18(13-20)14-24-31(29)30/h2-7,10,13,16-17,19,24H,8-9,11-12,14-15H2,1H3,(H,29,30)
InChIKeyLURWHPITDSAOGL-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.89
Rot. Bonds8

About 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine

2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine (PubChem CID 155092253) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
PubChem CID155092253
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
SMILESCC(c1ccccn1)n1cc(CN2CCC(c3cccc(CNS(=O)O)c3)CC2)nn1
InChIInChI=1S/C22H28N6O2S/c1-17(22-7-2-3-10-23-22)28-16-21(25-26-28)15-27-11-8-19(9-12-27)20-6-4-5-18(13-20)14-24-31(29)30/h2-7,10,13,16-17,19,24H,8-9,11-12,14-15H2,1H3,(H,29,30)
InChIKeyLURWHPITDSAOGL-UHFFFAOYSA-N
XLogP2.89
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine 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

3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155092217
1-[(1-benzylimidazol-4-yl)methyl]-4-[3-[(sulfinoamino)methyl]phenyl]piperidine
CID 155092219
3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine
CID 155092225
1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine
CID 155092244
[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 118168611
2-[(1R)-1-[4-(methoxymethyl)triazol-1-yl]ethyl]pyridine
CID 139019613
3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173363
3-fluoro-2-[[4-[[4-(3-methoxyphenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 118168648
N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide
CID 118173381
5-fluoro-2-[[4-[[4-(3-nitrosophenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155107647
N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
CID 155107496
3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173597

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine?
The IUPAC name of 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine (CID 155092253) is 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine?
The canonical SMILES for 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine is CC(c1ccccn1)n1cc(CN2CCC(c3cccc(CNS(=O)O)c3)CC2)nn1.
What is the InChIKey of 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine?
The InChIKey is LURWHPITDSAOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-17(22-7-2-3-10-23-22)28-16-21(25-26-28)15-27-11-8-19(9-12-27)20-6-4-5-18(13-20)14-24-31(29)30/h2-7,10,13,16-17,19,24H,8-9,11-12,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine?
2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine has a molecular weight of 440.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 155092253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).