[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid

C22H35N5O4S — CID 122651730

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
SMILESCSc1nccc(N2CCC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)CC2)n1
InChIInChI=1S/C22H35N5O4S/c1-22(2,3)31-21(30)26-11-6-16(7-12-26)15-27(20(28)29)17-8-13-25(14-9-17)18-5-10-23-19(24-18)32-4/h5,10,16-17H,6-9,11-15H2,1-4H3,(H,28,29)
InChIKeyDPWCUKQHLKEXPK-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.79
Rot. Bonds5

About [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid (PubChem CID 122651730) has the molecular formula C22H35N5O4S and a molecular weight of 465.62 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
PubChem CID122651730
Molecular FormulaC22H35N5O4S
Molecular Weight465.62 g/mol
Exact Mass465.24
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
SMILESCSc1nccc(N2CCC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)CC2)n1
InChIInChI=1S/C22H35N5O4S/c1-22(2,3)31-21(30)26-11-6-16(7-12-26)15-27(20(28)29)17-8-13-25(14-9-17)18-5-10-23-19(24-18)32-4/h5,10,16-17H,6-9,11-15H2,1-4H3,(H,28,29)
InChIKeyDPWCUKQHLKEXPK-UHFFFAOYSA-N
XLogP3.79
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid
CID 122651680
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 171328377
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
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
tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate
CID 122636074
2-methylsulfanyl-4-[4-(pyridin-2-yloxymethyl)piperidin-1-yl]pyrimidine
CID 166605956

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid (CID 122651730) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid is CSc1nccc(N2CCC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)CC2)n1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid?
The InChIKey is DPWCUKQHLKEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4S/c1-22(2,3)31-21(30)26-11-6-16(7-12-26)15-27(20(28)29)17-8-13-25(14-9-17)18-5-10-23-19(24-18)32-4/h5,10,16-17H,6-9,11-15H2,1-4H3,(H,28,29).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid has a molecular weight of 465.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 122651730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).