3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole

C18H23N7O3S — CID 60503033

IUPAC3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(C)c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H23N7O3S/c1-13-17(15(3)28-20-13)29(26,27)24-11-9-23(10-12-24)14(2)18-19-21-22-25(18)16-7-5-4-6-8-16/h4-8,14H,9-12H2,1-3H3
InChIKeySVIRERXNAIASBI-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.33
Rot. Bonds5

About 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 60503033) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID60503033
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Name3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(C)c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H23N7O3S/c1-13-17(15(3)28-20-13)29(26,27)24-11-9-23(10-12-24)14(2)18-19-21-22-25(18)16-7-5-4-6-8-16/h4-8,14H,9-12H2,1-3H3
InChIKeySVIRERXNAIASBI-UHFFFAOYSA-N
XLogP1.33
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 52673128
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
3,5-dimethyl-4-[(4-propan-2-yl-1,4-diazepan-1-yl)sulfonyl]-1,2-oxazole
CID 30038844
3,5-dimethyl-N-[(2S)-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-2-yl]-1,2-oxazole-4-sulfonamide
CID 37045713
N,N-dimethyl-2-[4-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]acetamide
CID 94399883
4-[4-(benzenesulfonyl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 90589443
3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 113077780
5-(1-methylsulfonylethyl)-1-phenyltetrazole
CID 47226147
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
3,5-dimethyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053065
5-methyl-4-(4-phenylpiperazin-1-yl)sulfonyl-1,2-oxazol-3-amine
CID 56920069

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole (CID 60503033) is 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(C(C)c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is SVIRERXNAIASBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-13-17(15(3)28-20-13)29(26,27)24-11-9-23(10-12-24)14(2)18-19-21-22-25(18)16-7-5-4-6-8-16/h4-8,14H,9-12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 417.50 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-[1-(1-phenyltetrazol-5-yl)ethyl]piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 60503033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).