2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole

C22H25N3O3S — CID 92505236

IUPAC2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)C[C@@H]2C)c1
InChIInChI=1S/C22H25N3O3S/c1-16-5-4-6-20(13-16)25-12-11-24(14-17(25)2)29(26,27)21-9-7-19(8-10-21)22-15-28-18(3)23-22/h4-10,13,15,17H,11-12,14H2,1-3H3/t17-/m0/s1
InChIKeySNAHQVBKIIAAKW-KRWDZBQOSA-N
MW411.53 g/mol
LogP3.86
Rot. Bonds4

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

2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole (PubChem CID 92505236) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
PubChem CID92505236
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)C[C@@H]2C)c1
InChIInChI=1S/C22H25N3O3S/c1-16-5-4-6-20(13-16)25-12-11-24(14-17(25)2)29(26,27)21-9-7-19(8-10-21)22-15-28-18(3)23-22/h4-10,13,15,17H,11-12,14H2,1-3H3/t17-/m0/s1
InChIKeySNAHQVBKIIAAKW-KRWDZBQOSA-N
XLogP3.86
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
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(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
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4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
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4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
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2-methyl-4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-oxazole
CID 56791969
4-(4-iodophenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 5154775
4-(2-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 23741901
3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid
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2-methyl-1-(3-methylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 4538990
6-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
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2-methyl-4-[4-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 122336263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole?
The IUPAC name of 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole (CID 92505236) is 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole.
What is the SMILES notation for 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole?
The canonical SMILES for 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)C[C@@H]2C)c1.
What is the InChIKey of 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole?
The InChIKey is SNAHQVBKIIAAKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-5-4-6-20(13-16)25-12-11-24(14-17(25)2)29(26,27)21-9-7-19(8-10-21)22-15-28-18(3)23-22/h4-10,13,15,17H,11-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole?
2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole has a molecular weight of 411.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole is sourced from PubChem (CID 92505236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).