(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

C22H36N6O5S — CID 143780656

IUPAC(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCNCCS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)OC4(C)CC4)CC3)cn2)CC1
InChIInChI=1S/C22H36N6O5S/c1-22(5-6-22)33-21(29)27-8-3-18(4-9-27)17-32-20-16-24-19(15-25-20)26-10-12-28(13-11-26)34(30,31)14-7-23-2/h15-16,18,23H,3-14,17H2,1-2H3
InChIKeySWNDZSAIEGECKP-UHFFFAOYSA-N
MW496.63 g/mol
LogP0.93
Rot. Bonds9

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

(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 143780656) has the molecular formula C22H36N6O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID143780656
Molecular FormulaC22H36N6O5S
Molecular Weight496.63 g/mol
Exact Mass496.25
IUPAC Name(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCNCCS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)OC4(C)CC4)CC3)cn2)CC1
InChIInChI=1S/C22H36N6O5S/c1-22(5-6-22)33-21(29)27-8-3-18(4-9-27)17-32-20-16-24-19(15-25-20)26-10-12-28(13-11-26)34(30,31)14-7-23-2/h15-16,18,23H,3-14,17H2,1-2H3
InChIKeySWNDZSAIEGECKP-UHFFFAOYSA-N
XLogP0.93
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 143780656) is (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is CNCCS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)OC4(C)CC4)CC3)cn2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is SWNDZSAIEGECKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O5S/c1-22(5-6-22)33-21(29)27-8-3-18(4-9-27)17-32-20-16-24-19(15-25-20)26-10-12-28(13-11-26)34(30,31)14-7-23-2/h15-16,18,23H,3-14,17H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 0.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 143780656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).