1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine

C15H23BrN2OS — CID 171276314

IUPAC1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
SMILESCc1cc(C(C2CCOCC2)N2CCNCC2)sc1Br
InChIInChI=1S/C15H23BrN2OS/c1-11-10-13(20-15(11)16)14(12-2-8-19-9-3-12)18-6-4-17-5-7-18/h10,12,14,17H,2-9H2,1H3
InChIKeyLNAZSJIROXAASD-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.19
Rot. Bonds3

About 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171276314) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
PubChem CID171276314
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC Name1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
SMILESCc1cc(C(C2CCOCC2)N2CCNCC2)sc1Br
InChIInChI=1S/C15H23BrN2OS/c1-11-10-13(20-15(11)16)14(12-2-8-19-9-3-12)18-6-4-17-5-7-18/h10,12,14,17H,2-9H2,1H3
InChIKeyLNAZSJIROXAASD-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclopentyl-(4,5-dibromothiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171283722
1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277967
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272954
(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine
CID 131603717
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
CID 171294989
1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280426
1-[(1S)-1-(5-bromo-4-methylthiophen-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171276296
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine (CID 171276314) is 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine is Cc1cc(C(C2CCOCC2)N2CCNCC2)sc1Br.
What is the InChIKey of 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is LNAZSJIROXAASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-11-10-13(20-15(11)16)14(12-2-8-19-9-3-12)18-6-4-17-5-7-18/h10,12,14,17H,2-9H2,1H3.
What are the key properties of 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 359.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171276314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).