6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane

C15H23N3S — CID 134436250

IUPAC6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)c1ccc(CN2C3CC2CN(S)C3)cn1
InChIInChI=1S/C15H23N3S/c1-15(2,3)14-5-4-11(7-16-14)8-18-12-6-13(18)10-17(19)9-12/h4-5,7,12-13,19H,6,8-10H2,1-3H3
InChIKeyRDSSHNXCDKDPNL-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.48
Rot. Bonds2

About 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane

6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134436250) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134436250
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)c1ccc(CN2C3CC2CN(S)C3)cn1
InChIInChI=1S/C15H23N3S/c1-15(2,3)14-5-4-11(7-16-14)8-18-12-6-13(18)10-17(19)9-12/h4-5,7,12-13,19H,6,8-10H2,1-3H3
InChIKeyRDSSHNXCDKDPNL-UHFFFAOYSA-N
XLogP2.48
TPSA19.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

2-tert-butyl-5-(piperidin-1-ylmethyl)pyridine
CID 71286312
1-[(6-tert-butyl-3-pyridinyl)methyl]piperidin-4-ol
CID 134595430
(3S)-1-[(6-tert-butyl-3-pyridinyl)methyl]piperidin-3-ol
CID 134595793
2-[(2S)-4-[(6-tert-butyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]ethanol
CID 134595804
5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile
CID 142326739
3-methylsulfanyl-6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 142326740
1-[(6-tert-butyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 134595460
1-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 134595629
6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 175649871
2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175649956
3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134436290
6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
CID 170903961

Frequently Asked Questions

What is the IUPAC name of 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane (CID 134436250) is 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)c1ccc(CN2C3CC2CN(S)C3)cn1.
What is the InChIKey of 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is RDSSHNXCDKDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-15(2,3)14-5-4-11(7-16-14)8-18-12-6-13(18)10-17(19)9-12/h4-5,7,12-13,19H,6,8-10H2,1-3H3.
What are the key properties of 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane?
6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 277.44 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-tert-butyl-3-pyridinyl)methyl]-3-sulfanyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134436250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).