5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol

C17H23BrN2OS — CID 67872565

IUPAC5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)(N2CCNCC2)C(C)C(Cc2cc(Br)cs2)=C1
InChIInChI=1S/C17H23BrN2OS/c1-12-7-14(8-16-9-15(18)11-22-16)13(2)17(21,10-12)20-5-3-19-4-6-20/h7,9-11,13,19,21H,3-6,8H2,1-2H3
InChIKeyFXZNANPUFXTBAU-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.17
Rot. Bonds3

About 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol

5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol (PubChem CID 67872565) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol
PubChem CID67872565
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)(N2CCNCC2)C(C)C(Cc2cc(Br)cs2)=C1
InChIInChI=1S/C17H23BrN2OS/c1-12-7-14(8-16-9-15(18)11-22-16)13(2)17(21,10-12)20-5-3-19-4-6-20/h7,9-11,13,19,21H,3-6,8H2,1-2H3
InChIKeyFXZNANPUFXTBAU-UHFFFAOYSA-N
XLogP3.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol (CID 67872565) is 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol is CC1=CC(O)(N2CCNCC2)C(C)C(Cc2cc(Br)cs2)=C1.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol?
The InChIKey is FXZNANPUFXTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c1-12-7-14(8-16-9-15(18)11-22-16)13(2)17(21,10-12)20-5-3-19-4-6-20/h7,9-11,13,19,21H,3-6,8H2,1-2H3.
What are the key properties of 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol?
5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol has a molecular weight of 383.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methyl]-3,6-dimethyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67872565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).