(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one

C18H21N3O4S2 — CID 9151401

IUPAC(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/Sc2ccccc2)CC1
InChIInChI=1S/C18H21N3O4S2/c1-14-18(15(2)25-19-14)27(23,24)21-11-9-20(10-12-21)17(22)8-13-26-16-6-4-3-5-7-16/h3-8,13H,9-12H2,1-2H3/b13-8+
InChIKeyYNUBTOONFCILHX-MDWZMJQESA-N
MW407.52 g/mol
LogP2.43
Rot. Bonds5

About (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one

(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one (PubChem CID 9151401) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
PubChem CID9151401
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/Sc2ccccc2)CC1
InChIInChI=1S/C18H21N3O4S2/c1-14-18(15(2)25-19-14)27(23,24)21-11-9-20(10-12-21)17(22)8-13-26-16-6-4-3-5-7-16/h3-8,13H,9-12H2,1-2H3/b13-8+
InChIKeyYNUBTOONFCILHX-MDWZMJQESA-N
XLogP2.43
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanone
CID 22109863
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 9151130
1-benzofuran-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151007
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 119694725
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9150779
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 45354210
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151427
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151433

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one (CID 9151401) is (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/Sc2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The InChIKey is YNUBTOONFCILHX-MDWZMJQESA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-14-18(15(2)25-19-14)27(23,24)21-11-9-20(10-12-21)17(22)8-13-26-16-6-4-3-5-7-16/h3-8,13H,9-12H2,1-2H3/b13-8+.
What are the key properties of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one has a molecular weight of 407.52 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 9151401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).