tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate

C16H24N2O2S — CID 66570313

IUPACtert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
SMILESCc1ccc(SC2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C16H24N2O2S/c1-12-7-8-14(17-10-12)21-13-6-5-9-18(11-13)15(19)20-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyAMOUEFZHKUELOS-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate

tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate (PubChem CID 66570313) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
PubChem CID66570313
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
SMILESCc1ccc(SC2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C16H24N2O2S/c1-12-7-8-14(17-10-12)21-13-6-5-9-18(11-13)15(19)20-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3
InChIKeyAMOUEFZHKUELOS-UHFFFAOYSA-N
XLogP3.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 97031863
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate (CID 66570313) is tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate is Cc1ccc(SC2CCCN(C(=O)OC(C)(C)C)C2)nc1.
What is the InChIKey of tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
The InChIKey is AMOUEFZHKUELOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-7-8-14(17-10-12)21-13-6-5-9-18(11-13)15(19)20-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 66570313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).