1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine

C15H26N2O3S — CID 138022424

IUPAC1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine
SMILESCc1oc(C(C)(C)C)cc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H26N2O3S/c1-12-13(10-14(20-12)15(2,3)4)11-16-6-8-17(9-7-16)21(5,18)19/h10H,6-9,11H2,1-5H3
InChIKeyNQBXHKJOJTZTAH-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.96
Rot. Bonds3

About 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine

1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine (PubChem CID 138022424) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine
PubChem CID138022424
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine
SMILESCc1oc(C(C)(C)C)cc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H26N2O3S/c1-12-13(10-14(20-12)15(2,3)4)11-16-6-8-17(9-7-16)21(5,18)19/h10H,6-9,11H2,1-5H3
InChIKeyNQBXHKJOJTZTAH-UHFFFAOYSA-N
XLogP1.96
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-5-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 166257644
N-methyl-1-[5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80728900
5-tert-butyl-3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
CID 651170
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
N-methyl-1-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63004193
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 82979792
methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
CID 78845691
[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 107113381
6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrimidin-4-amine
CID 80657286
1-methylsulfonyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404148
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine (CID 138022424) is 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine is Cc1oc(C(C)(C)C)cc1CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is NQBXHKJOJTZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12-13(10-14(20-12)15(2,3)4)11-16-6-8-17(9-7-16)21(5,18)19/h10H,6-9,11H2,1-5H3.
What are the key properties of 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine?
1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 314.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2-methylfuran-3-yl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 138022424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).