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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Related Compounds

N~2~-ethyl-5-(3-methyl-5-isoxazolyl)-N~2~-phenyl-2-thiophenesulfonamide
CID 16024985
1-[4-(4-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazin-1-YL)phenyl]ethan-1-one
CID 16025009
N-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-methylphenyl)thiophene-2-sulfonamide
CID 16025017
1-(2,5-Dimethylphenyl)-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936213
1-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 20936242
N-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(4-methylphenyl)thiophene-2-sulfonamide
CID 20936282
N-(2-ethylphenyl)-N-methyl-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
CID 20936309
3-Methyl-5-[5-(piperidinosulfonyl)-2-thienyl]isoxazole
CID 20936285
1-{[5-(5-Isoxazolyl)-2-thienyl]sulfonyl}piperidine
CID 1471911
2-{[5-(3-Methylisoxazol-5-yl)thien-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
CID 20936215
1-Phenyl-4-({5-[3-(trifluoromethyl)isoxazol-5-yl]thien-2-yl}sulfonyl)piperazine
CID 2823120
3-Methyl-5-[5-(4-propylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
CID 20936239

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).