(3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide

C8H14N4O3S — CID 28775674

IUPAC(3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide
SMILESCc1cc([N-]S(=O)(=O)N2CC[NH2+]CC2)on1
InChIInChI=1S/C8H13N4O3S/c1-7-6-8(15-10-7)11-16(13,14)12-4-2-9-3-5-12/h6,9H,2-5H2,1H3/q-1/p+1
InChIKeyMGGADVKYUIEONN-UHFFFAOYSA-O
MW246.29 g/mol
LogP-0.89
Rot. Bonds3

About (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide

(3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide (PubChem CID 28775674) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide
PubChem CID28775674
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name(3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide
SMILESCc1cc([N-]S(=O)(=O)N2CC[NH2+]CC2)on1
InChIInChI=1S/C8H13N4O3S/c1-7-6-8(15-10-7)11-16(13,14)12-4-2-9-3-5-12/h6,9H,2-5H2,1H3/q-1/p+1
InChIKeyMGGADVKYUIEONN-UHFFFAOYSA-O
XLogP-0.89
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide (CID 28775674) is (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide is Cc1cc([N-]S(=O)(=O)N2CC[NH2+]CC2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide?
The InChIKey is MGGADVKYUIEONN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N4O3S/c1-7-6-8(15-10-7)11-16(13,14)12-4-2-9-3-5-12/h6,9H,2-5H2,1H3/q-1/p+1.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide?
(3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide has a molecular weight of 246.29 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)-piperazin-4-ium-1-ylsulfonylazanide is sourced from PubChem (CID 28775674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).