tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate

C21H28N4O2S — CID 67671400

IUPACtert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate
SMILESCc1nc2cccc3nc(SCCC4CCN(C(=O)OC(C)(C)C)CC4)c1n23
InChIInChI=1S/C21H28N4O2S/c1-14-18-19(23-17-7-5-6-16(22-14)25(17)18)28-13-10-15-8-11-24(12-9-15)20(26)27-21(2,3)4/h5-7,15H,8-13H2,1-4H3
InChIKeyLRZOLJJFPNWBON-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate (PubChem CID 67671400) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate
PubChem CID67671400
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Nametert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate
SMILESCc1nc2cccc3nc(SCCC4CCN(C(=O)OC(C)(C)C)CC4)c1n23
InChIInChI=1S/C21H28N4O2S/c1-14-18-19(23-17-7-5-6-16(22-14)25(17)18)28-13-10-15-8-11-24(12-9-15)20(26)27-21(2,3)4/h5-7,15H,8-13H2,1-4H3
InChIKeyLRZOLJJFPNWBON-UHFFFAOYSA-N
XLogP4.76
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
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CID 71634340
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-[2-(2,4,5-trimethylimidazol-1-yl)ethyl]piperidine-1-carboxylate
CID 23084142
tert-butyl 4-[2-(4-methyl-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
CID 12972791
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate (CID 67671400) is tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate is Cc1nc2cccc3nc(SCCC4CCN(C(=O)OC(C)(C)C)CC4)c1n23.
What is the InChIKey of tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate?
The InChIKey is LRZOLJJFPNWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14-18-19(23-17-7-5-6-16(22-14)25(17)18)28-13-10-15-8-11-24(12-9-15)20(26)27-21(2,3)4/h5-7,15H,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate has a molecular weight of 400.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-methyl-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl)sulfanyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67671400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).