tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate

C17H26N2O2S — CID 66570321

IUPACtert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1ccnc(SCC2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-13-8-9-18-15(11-13)22-12-14-7-5-6-10-19(14)16(20)21-17(2,3)4/h8-9,11,14H,5-7,10,12H2,1-4H3
InChIKeyUYKZTQKWIKXDMV-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 66570321) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID66570321
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCc1ccnc(SCC2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-13-8-9-18-15(11-13)22-12-14-7-5-6-10-19(14)16(20)21-17(2,3)4/h8-9,11,14H,5-7,10,12H2,1-4H3
InChIKeyUYKZTQKWIKXDMV-UHFFFAOYSA-N
XLogP4.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 97031777
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031783
tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176655
tert-butyl 3-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570320
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031836
tert-butyl (2R)-2-[(3-chloroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031687
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate (CID 66570321) is tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate is Cc1ccnc(SCC2CCCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is UYKZTQKWIKXDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13-8-9-18-15(11-13)22-12-14-7-5-6-10-19(14)16(20)21-17(2,3)4/h8-9,11,14H,5-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66570321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).