methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate

C21H26N4O6S — CID 141255612

IUPACmethyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cn1
InChIInChI=1S/C21H26N4O6S/c1-14(2)31-18-6-5-15(32(4,28)29)11-16(18)20(26)25-9-7-24(8-10-25)19-13-22-17(12-23-19)21(27)30-3/h5-6,11-14H,7-10H2,1-4H3
InChIKeyJZPDVHFEAVNGRG-UHFFFAOYSA-N
MW462.53 g/mol
LogP1.42
Rot. Bonds6

About methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 141255612) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID141255612
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Namemethyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cn1
InChIInChI=1S/C21H26N4O6S/c1-14(2)31-18-6-5-15(32(4,28)29)11-16(18)20(26)25-9-7-24(8-10-25)19-13-22-17(12-23-19)21(27)30-3/h5-6,11-14H,7-10H2,1-4H3
InChIKeyJZPDVHFEAVNGRG-UHFFFAOYSA-N
XLogP1.42
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 21100250
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100156
2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal
CID 174500942
[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
CID 69324881
6-[4-[2-[(2-methylpropan-2-yl)oxy]-5-methylsulfonylbenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69290780
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate (CID 141255612) is methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cn1.
What is the InChIKey of methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is JZPDVHFEAVNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-14(2)31-18-6-5-15(32(4,28)29)11-16(18)20(26)25-9-7-24(8-10-25)19-13-22-17(12-23-19)21(27)30-3/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 141255612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).