3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C14H22N2S — CID 81490392

IUPAC3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(CN2CCC3CCC(C2)N3)c(C)s1
InChIInChI=1S/C14H22N2S/c1-10-7-12(11(2)17-10)8-16-6-5-13-3-4-14(9-16)15-13/h7,13-15H,3-6,8-9H2,1-2H3
InChIKeyVOWRPPVWQMCDAH-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.69
Rot. Bonds2

About 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81490392) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81490392
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(CN2CCC3CCC(C2)N3)c(C)s1
InChIInChI=1S/C14H22N2S/c1-10-7-12(11(2)17-10)8-16-6-5-13-3-4-14(9-16)15-13/h7,13-15H,3-6,8-9H2,1-2H3
InChIKeyVOWRPPVWQMCDAH-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,5-dimethylthiophen-3-yl)methyl]pyrrolidin-3-amine
CID 94339879
1-[(2,5-dimethylthiophen-3-yl)methyl]-3-methylpiperazine
CID 65416150
1-[1-[(2,5-dimethylthiophen-3-yl)methyl]azetidin-3-yl]piperazine
CID 66202420
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120842020
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927453
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-2-methylquinoline
CID 81495492
3-[(2-bromo-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927360
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
CID 120842096

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 81490392) is 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is Cc1cc(CN2CCC3CCC(C2)N3)c(C)s1.
What is the InChIKey of 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is VOWRPPVWQMCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10-7-12(11(2)17-10)8-16-6-5-13-3-4-14(9-16)15-13/h7,13-15H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 250.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylthiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81490392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).