butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

C30H44N6O5S — CID 143780690

IUPACbutane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)/C=C/c5cccnc5)CC4)cn3)CC2)CC1.CCCC
InChIInChI=1S/C26H34N6O5S.C4H10/c1-26(7-8-26)37-25(33)31-10-4-22(5-11-31)20-36-24-19-28-23(18-29-24)30-12-14-32(15-13-30)38(34,35)16-6-21-3-2-9-27-17-21;1-3-4-2/h2-3,6,9,16-19,22H,4-5,7-8,10-15,20H2,1H3;3-4H2,1-2H3/b16-6+;
InChIKeyZYAWACCSKZFKSS-FPUQOWELSA-N
MW600.79 g/mol
LogP4.58
Rot. Bonds9

About butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 143780690) has the molecular formula C30H44N6O5S and a molecular weight of 600.79 g/mol. Its IUPAC name is butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID143780690
Molecular FormulaC30H44N6O5S
Molecular Weight600.79 g/mol
Exact Mass600.31
IUPAC Namebutane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)/C=C/c5cccnc5)CC4)cn3)CC2)CC1.CCCC
InChIInChI=1S/C26H34N6O5S.C4H10/c1-26(7-8-26)37-25(33)31-10-4-22(5-11-31)20-36-24-19-28-23(18-29-24)30-12-14-32(15-13-30)38(34,35)16-6-21-3-2-9-27-17-21;1-3-4-2/h2-3,6,9,16-19,22H,4-5,7-8,10-15,20H2,1H3;3-4H2,1-2H3/b16-6+;
InChIKeyZYAWACCSKZFKSS-FPUQOWELSA-N
XLogP4.58
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.79
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 143780690) is butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)/C=C/c5cccnc5)CC4)cn3)CC2)CC1.CCCC.
What is the InChIKey of butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ZYAWACCSKZFKSS-FPUQOWELSA-N. The full InChI is InChI=1S/C26H34N6O5S.C4H10/c1-26(7-8-26)37-25(33)31-10-4-22(5-11-31)20-36-24-19-28-23(18-29-24)30-12-14-32(15-13-30)38(34,35)16-6-21-3-2-9-27-17-21;1-3-4-2/h2-3,6,9,16-19,22H,4-5,7-8,10-15,20H2,1H3;3-4H2,1-2H3/b16-6+;.
What are the key properties of butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 600.79 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 143780690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).