(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone

C21H27N3O4S — CID 9378872

IUPAC(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H27N3O4S/c1-3-19-20(15(2)28-22-19)21(25)23-10-12-24(13-11-23)29(26,27)18-9-8-16-6-4-5-7-17(16)14-18/h8-9,14H,3-7,10-13H2,1-2H3
InChIKeyKKQXAOABDSMPAW-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.57
Rot. Bonds4

About (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone

(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 9378872) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID9378872
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
SMILESCCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H27N3O4S/c1-3-19-20(15(2)28-22-19)21(25)23-10-12-24(13-11-23)29(26,27)18-9-8-16-6-4-5-7-17(16)14-18/h8-9,14H,3-7,10-13H2,1-2H3
InChIKeyKKQXAOABDSMPAW-UHFFFAOYSA-N
XLogP2.57
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 24980622
N-(5-methyl-1,2-oxazol-3-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carboxamide
CID 55451551
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
(2-methyl-1H-indol-3-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 134044753
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 55471864
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 26313079
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
3-ethyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 17070736
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone (CID 9378872) is (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone is CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is KKQXAOABDSMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-19-20(15(2)28-22-19)21(25)23-10-12-24(13-11-23)29(26,27)18-9-8-16-6-4-5-7-17(16)14-18/h8-9,14H,3-7,10-13H2,1-2H3.
What are the key properties of (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 417.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9378872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).