tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate

C16H21N3O2S — CID 71303112

IUPACtert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)22-14-10-12(11-17)4-7-18-14/h4,7,10,13H,5-6,8-9H2,1-3H3
InChIKeyLRVBXAOOMPLXTD-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate

tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate (PubChem CID 71303112) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
PubChem CID71303112
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)22-14-10-12(11-17)4-7-18-14/h4,7,10,13H,5-6,8-9H2,1-3H3
InChIKeyLRVBXAOOMPLXTD-UHFFFAOYSA-N
XLogP3.44
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302710
tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170956
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 4-quinoxalin-2-ylsulfanylpiperidine-1-carboxylate
CID 71303203
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate
CID 177246371
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate (CID 71303112) is tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2cc(C#N)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
The InChIKey is LRVBXAOOMPLXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-5-13(6-9-19)22-14-10-12(11-17)4-7-18-14/h4,7,10,13H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 71303112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).