tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

C20H32N4O2S — CID 24958508

IUPACtert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCSc1nccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C20H32N4O2S/c1-20(2,3)26-19(25)24-13-8-16(9-14-24)15-6-11-23(12-7-15)17-5-10-21-18(22-17)27-4/h5,10,15-16H,6-9,11-14H2,1-4H3
InChIKeyBMFLDJZYNILCTP-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 24958508) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID24958508
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Nametert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCSc1nccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C20H32N4O2S/c1-20(2,3)26-19(25)24-13-8-16(9-14-24)15-6-11-23(12-7-15)17-5-10-21-18(22-17)27-4/h5,10,15-16H,6-9,11-14H2,1-4H3
InChIKeyBMFLDJZYNILCTP-UHFFFAOYSA-N
XLogP4.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl 4-[5-carbamoyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 70873779
N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 171328377
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602561
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
CID 175375186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 24958508) is tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is CSc1nccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1.
What is the InChIKey of tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is BMFLDJZYNILCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-20(2,3)26-19(25)24-13-8-16(9-14-24)15-6-11-23(12-7-15)17-5-10-21-18(22-17)27-4/h5,10,15-16H,6-9,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24958508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).