tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate

C16H26N4O2S — CID 71648617

IUPACtert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
SMILESCSc1nccc(N2CCCC(CNC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)18-10-12-6-5-9-20(11-12)13-7-8-17-14(19-13)23-4/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,21)
InChIKeyVNTPSUMWXINNAG-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate (PubChem CID 71648617) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
PubChem CID71648617
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
SMILESCSc1nccc(N2CCCC(CNC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)18-10-12-6-5-9-20(11-12)13-7-8-17-14(19-13)23-4/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,21)
InChIKeyVNTPSUMWXINNAG-UHFFFAOYSA-N
XLogP2.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
tert-butyl N-[(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 84595915
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 133300314
tert-butyl N-[[(3S)-1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]methyl]carbamate
CID 97174419
N-[(5-methylfuran-2-yl)methyl]-3-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 45205021
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
CID 137268454
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate (CID 71648617) is tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate is CSc1nccc(N2CCCC(CNC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
The InChIKey is VNTPSUMWXINNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-16(2,3)22-15(21)18-10-12-6-5-9-20(11-12)13-7-8-17-14(19-13)23-4/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate has a molecular weight of 338.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 71648617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).