2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine

C21H29N3S — CID 67811373

IUPAC2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine
SMILESNCCC1CCN(CCSC(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C21H29N3S/c22-11-8-18-9-13-24(14-10-18)15-16-25-21(19-5-2-1-3-6-19)20-7-4-12-23-17-20/h1-7,12,17-18,21H,8-11,13-16,22H2
InChIKeyTXZQOOBDROCNAI-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.96
Rot. Bonds8

About 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine

2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine (PubChem CID 67811373) has the molecular formula C21H29N3S and a molecular weight of 355.55 g/mol. Its IUPAC name is 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine
PubChem CID67811373
Molecular FormulaC21H29N3S
Molecular Weight355.55 g/mol
Exact Mass355.21
IUPAC Name2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine
SMILESNCCC1CCN(CCSC(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C21H29N3S/c22-11-8-18-9-13-24(14-10-18)15-16-25-21(19-5-2-1-3-6-19)20-7-4-12-23-17-20/h1-7,12,17-18,21H,8-11,13-16,22H2
InChIKeyTXZQOOBDROCNAI-UHFFFAOYSA-N
XLogP3.96
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035
2-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]ethanamine
CID 95461564
2-[4-[dimethylamino(pyridin-3-yl)methyl]piperidin-1-yl]ethanamine
CID 116907378
1-(2-benzhydrylsulfanylethyl)-4-(3-phenylpropyl)piperazine
CID 90389497
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
3-[(3-butylpyrrolidin-1-yl)-phenylmethyl]pyridine
CID 23381417
2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline
CID 19776747
3-[(R)-(4-benzylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]pyridine
CID 1435783
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981
2-[4-(benzhydryloxymethyl)piperidin-1-yl]ethanamine
CID 54215740
2-[1-(2-amino-1-pyridin-3-ylethyl)pyrrolidin-3-yl]ethanol
CID 114797039
[1-(2-amino-1-pyridin-3-ylethyl)pyrrolidin-3-yl]methanol
CID 112624351

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine?
The IUPAC name of 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine (CID 67811373) is 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine?
The canonical SMILES for 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine is NCCC1CCN(CCSC(c2ccccc2)c2cccnc2)CC1.
What is the InChIKey of 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine?
The InChIKey is TXZQOOBDROCNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S/c22-11-8-18-9-13-24(14-10-18)15-16-25-21(19-5-2-1-3-6-19)20-7-4-12-23-17-20/h1-7,12,17-18,21H,8-11,13-16,22H2.
What are the key properties of 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine?
2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine has a molecular weight of 355.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[phenyl(pyridin-3-yl)methyl]sulfanylethyl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 67811373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).