4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole

C23H27N3O3S — CID 118121112

IUPAC4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-17-9-10-21(23-18(2)24-29-19(23)3)15-22(17)30(27,28)26-13-11-25(12-14-26)16-20-7-5-4-6-8-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyVQJQKGHKKSFRAW-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.77
Rot. Bonds5

About 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole

4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118121112) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID118121112
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-17-9-10-21(23-18(2)24-29-19(23)3)15-22(17)30(27,28)26-13-11-25(12-14-26)16-20-7-5-4-6-8-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyVQJQKGHKKSFRAW-UHFFFAOYSA-N
XLogP3.77
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 20930695
1-benzyl-4-(1-benzyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 29382416
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
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5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
CID 134081763
1-benzyl-3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2-one
CID 90234436
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5308247
3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethylbenzimidazol-2-one
CID 121375958
5-(4-benzylpiperazin-1-yl)sulfonyl-8-methylquinoline
CID 46634669
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
N-[3-methyl-4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-oxazol-5-yl]acetamide
CID 53133053
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole (CID 118121112) is 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole is Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is VQJQKGHKKSFRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17-9-10-21(23-18(2)24-29-19(23)3)15-22(17)30(27,28)26-13-11-25(12-14-26)16-20-7-5-4-6-8-20/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole?
4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 425.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperazin-1-yl)sulfonyl-4-methylphenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118121112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).