3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane

C12H16BrClN2S — CID 120845696

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
SMILESClc1sc(CN2CC3CCCC(C2)N3)cc1Br
InChIInChI=1S/C12H16BrClN2S/c13-11-4-10(17-12(11)14)7-16-5-8-2-1-3-9(6-16)15-8/h4,8-9,15H,1-3,5-7H2
InChIKeyFVNCHUFQVRARKX-UHFFFAOYSA-N
MW335.70 g/mol
LogP3.49
Rot. Bonds2

About 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane

3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 120845696) has the molecular formula C12H16BrClN2S and a molecular weight of 335.70 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
PubChem CID120845696
Molecular FormulaC12H16BrClN2S
Molecular Weight335.70 g/mol
Exact Mass333.99
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
SMILESClc1sc(CN2CC3CCCC(C2)N3)cc1Br
InChIInChI=1S/C12H16BrClN2S/c13-11-4-10(17-12(11)14)7-16-5-8-2-1-3-9(6-16)15-8/h4,8-9,15H,1-3,5-7H2
InChIKeyFVNCHUFQVRARKX-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-bromo-5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836308
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120834456
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834301
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
CID 120845684
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 102841616
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 120845647
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperazine
CID 120837065
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084211
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine
CID 130679569
1-(4-bromo-5-chlorothiophen-2-yl)-N-cyclopentyloxymethanamine
CID 102837218

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane (CID 120845696) is 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane is Clc1sc(CN2CC3CCCC(C2)N3)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is FVNCHUFQVRARKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2S/c13-11-4-10(17-12(11)14)7-16-5-8-2-1-3-9(6-16)15-8/h4,8-9,15H,1-3,5-7H2.
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane?
3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 335.70 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 120845696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).