tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate

C17H26N2O2S — CID 71302834

IUPACtert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CSCc2ccncc2)C1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-10-4-5-15(11-19)13-22-12-14-6-8-18-9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyCCYKDKKEHQKXOD-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 71302834) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID71302834
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CSCc2ccncc2)C1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-10-4-5-15(11-19)13-22-12-14-6-8-18-9-7-14/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyCCYKDKKEHQKXOD-UHFFFAOYSA-N
XLogP3.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3R)-3-[(R)-pyridin-4-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171991
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate (CID 71302834) is tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CSCc2ccncc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is CCYKDKKEHQKXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-10-4-5-15(11-19)13-22-12-14-6-8-18-9-7-14/h6-9,15H,4-5,10-13H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71302834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).