(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate

C24H33N5O4S — CID 170745209

IUPAC(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCCS(=O)(=O)c1cnc(N2CCN(C(=O)OC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)nc1
InChIInChI=1S/C24H33N5O4S/c1-3-34(31,32)22-15-25-23(26-16-22)28-13-14-29(19(2)17-28)24(30)33-21-9-11-27(12-10-21)18-20-7-5-4-6-8-20/h4-8,15-16,19,21H,3,9-14,17-18H2,1-2H3/t19-/m1/s1
InChIKeyWQWHGJJBYIRDQP-LJQANCHMSA-N
MW487.63 g/mol
LogP2.58
Rot. Bonds6

About (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate

(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 170745209) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
PubChem CID170745209
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
SMILESCCS(=O)(=O)c1cnc(N2CCN(C(=O)OC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)nc1
InChIInChI=1S/C24H33N5O4S/c1-3-34(31,32)22-15-25-23(26-16-22)28-13-14-29(19(2)17-28)24(30)33-21-9-11-27(12-10-21)18-20-7-5-4-6-8-20/h4-8,15-16,19,21H,3,9-14,17-18H2,1-2H3/t19-/m1/s1
InChIKeyWQWHGJJBYIRDQP-LJQANCHMSA-N
XLogP2.58
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 166704846
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 166704853
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704537
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate (CID 170745209) is (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate is CCS(=O)(=O)c1cnc(N2CCN(C(=O)OC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)nc1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is WQWHGJJBYIRDQP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-3-34(31,32)22-15-25-23(26-16-22)28-13-14-29(19(2)17-28)24(30)33-21-9-11-27(12-10-21)18-20-7-5-4-6-8-20/h4-8,15-16,19,21H,3,9-14,17-18H2,1-2H3/t19-/m1/s1.
What are the key properties of (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 487.63 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170745209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).