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

C20H23N3O3S2 — CID 20936224

IUPAC3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2C)c1
InChIInChI=1S/C20H23N3O3S2/c1-14-5-4-6-17(11-14)23-10-9-22(13-16(23)3)28(24,25)20-8-7-19(27-20)18-12-15(2)21-26-18/h4-8,11-12,16H,9-10,13H2,1-3H3
InChIKeyLKQQTVXEBCIOKJ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.92
Rot. Bonds4

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

3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole (PubChem CID 20936224) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
PubChem CID20936224
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2C)c1
InChIInChI=1S/C20H23N3O3S2/c1-14-5-4-6-17(11-14)23-10-9-22(13-16(23)3)28(24,25)20-8-7-19(27-20)18-12-15(2)21-26-18/h4-8,11-12,16H,9-10,13H2,1-3H3
InChIKeyLKQQTVXEBCIOKJ-UHFFFAOYSA-N
XLogP3.92
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3,4-oxadiazole
CID 53068295
2-methyl-1-(3-methylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 4538990
3-methyl-5-[5-(3-phenylpyrrolidin-1-yl)sulfonylthiophen-2-yl]-1,2-oxazole
CID 20936295
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
4-(2-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 23741901
2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole
CID 53104491
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919
1,4-dimethyl-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylquinoxaline-2,3-dione
CID 3244269
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
6-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 4071561
2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51609877
2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 92505236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole (CID 20936224) is 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C)no4)s3)CC2C)c1.
What is the InChIKey of 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
The InChIKey is LKQQTVXEBCIOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-5-4-6-17(11-14)23-10-9-22(13-16(23)3)28(24,25)20-8-7-19(27-20)18-12-15(2)21-26-18/h4-8,11-12,16H,9-10,13H2,1-3H3.
What are the key properties of 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole?
3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole has a molecular weight of 417.56 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 20936224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).