3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole

C13H17N3O3S2 — CID 20936233

IUPAC3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1
InChIInChI=1S/C13H17N3O3S2/c1-10-9-11(19-14-10)12-3-4-13(20-12)21(17,18)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3
InChIKeyPOHKMVWGSSQOCS-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.65
Rot. Bonds3

About 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole

3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole (PubChem CID 20936233) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
PubChem CID20936233
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1
InChIInChI=1S/C13H17N3O3S2/c1-10-9-11(19-14-10)12-3-4-13(20-12)21(17,18)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3
InChIKeyPOHKMVWGSSQOCS-UHFFFAOYSA-N
XLogP1.65
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole (CID 20936233) is 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole is Cc1cc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)s2)on1.
What is the InChIKey of 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole?
The InChIKey is POHKMVWGSSQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-10-9-11(19-14-10)12-3-4-13(20-12)21(17,18)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole?
3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole has a molecular weight of 327.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 20936233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).