[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone

C13H18N2O4S2 — CID 154879885

IUPAC[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C3CO3)CC2)c(C)s1
InChIInChI=1S/C13H18N2O4S2/c1-9-7-12(10(2)20-9)21(17,18)15-5-3-14(4-6-15)13(16)11-8-19-11/h7,11H,3-6,8H2,1-2H3
InChIKeyOGJYVSJMHPVXNB-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.60
Rot. Bonds3

About [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone

[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone (PubChem CID 154879885) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
PubChem CID154879885
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C3CO3)CC2)c(C)s1
InChIInChI=1S/C13H18N2O4S2/c1-9-7-12(10(2)20-9)21(17,18)15-5-3-14(4-6-15)13(16)11-8-19-11/h7,11H,3-6,8H2,1-2H3
InChIKeyOGJYVSJMHPVXNB-UHFFFAOYSA-N
XLogP0.60
TPSA70.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119755849
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119307459
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-amine
CID 43556372
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-methylpropan-2-ol
CID 63237331
2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 119307450
1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-methylpiperidin-4-amine
CID 119979998
[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 47013223
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 60591834
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 86955690
methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
CID 79765579

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone?
The IUPAC name of [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone (CID 154879885) is [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)C3CO3)CC2)c(C)s1.
What is the InChIKey of [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone?
The InChIKey is OGJYVSJMHPVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-9-7-12(10(2)20-9)21(17,18)15-5-3-14(4-6-15)13(16)11-8-19-11/h7,11H,3-6,8H2,1-2H3.
What are the key properties of [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone?
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone has a molecular weight of 330.43 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 154879885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).