(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

C27H35N5O6S — CID 58430230

IUPAC(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CC(=O)c5ccccc5)CC4)cn3)CC2)CC1
InChIInChI=1S/C27H35N5O6S/c1-27(9-10-27)38-26(34)31-11-7-21(8-12-31)19-37-25-18-28-24(17-29-25)30-13-15-32(16-14-30)39(35,36)20-23(33)22-5-3-2-4-6-22/h2-6,17-18,21H,7-16,19-20H2,1H3
InChIKeyULFKWTLYQNOQLA-UHFFFAOYSA-N
MW557.67 g/mol
LogP2.59
Rot. Bonds9

About (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58430230) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID58430230
Molecular FormulaC27H35N5O6S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Name(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CC(=O)c5ccccc5)CC4)cn3)CC2)CC1
InChIInChI=1S/C27H35N5O6S/c1-27(9-10-27)38-26(34)31-11-7-21(8-12-31)19-37-25-18-28-24(17-29-25)30-13-15-32(16-14-30)39(35,36)20-23(33)22-5-3-2-4-6-22/h2-6,17-18,21H,7-16,19-20H2,1H3
InChIKeyULFKWTLYQNOQLA-UHFFFAOYSA-N
XLogP2.59
TPSA122.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid
CID 25253311
(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780656
(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 66905004
butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780690
(1-methylcyclopropyl) 4-[(5-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 143780657
methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)
CID 159033590
(1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 66905186
4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 154181488
2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 154148080
(1-methylcyclopropyl) 4-[[5-[3-methylpentyl(propanoyl)amino]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780664
2-(piperidin-4-ylmethoxy)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 141339112
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 58430230) is (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CC(=O)c5ccccc5)CC4)cn3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ULFKWTLYQNOQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-27(9-10-27)38-26(34)31-11-7-21(8-12-31)19-37-25-18-28-24(17-29-25)30-13-15-32(16-14-30)39(35,36)20-23(33)22-5-3-2-4-6-22/h2-6,17-18,21H,7-16,19-20H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58430230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).