tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate

C17H23N3O2S — CID 71302710

IUPACtert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CSc2cc(C#N)ccn2)C1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)20-8-4-5-14(11-20)12-23-15-9-13(10-18)6-7-19-15/h6-7,9,14H,4-5,8,11-12H2,1-3H3
InChIKeySGDNFSVKSYZJLT-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 71302710) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID71302710
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CSc2cc(C#N)ccn2)C1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)20-8-4-5-14(11-20)12-23-15-9-13(10-18)6-7-19-15/h6-7,9,14H,4-5,8,11-12H2,1-3H3
InChIKeySGDNFSVKSYZJLT-UHFFFAOYSA-N
XLogP3.69
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570320
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl (3R)-3-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172024
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate (CID 71302710) is tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CSc2cc(C#N)ccn2)C1.
What is the InChIKey of tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is SGDNFSVKSYZJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)20-8-4-5-14(11-20)12-23-15-9-13(10-18)6-7-19-15/h6-7,9,14H,4-5,8,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71302710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).