(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C13H20N2S — CID 50985071

IUPAC(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)s1
InChIInChI=1S/C13H20N2S/c1-10-2-5-13(16-10)9-15-7-6-11-3-4-12(8-15)14-11/h2,5,11-12,14H,3-4,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyDVRWZJMGNNVRCO-NEPJUHHUSA-N
MW236.38 g/mol
LogP2.38
Rot. Bonds2

About (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 50985071) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID50985071
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)s1
InChIInChI=1S/C13H20N2S/c1-10-2-5-13(16-10)9-15-7-6-11-3-4-12(8-15)14-11/h2,5,11-12,14H,3-4,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyDVRWZJMGNNVRCO-NEPJUHHUSA-N
XLogP2.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 50985071) is (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is Cc1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)s1.
What is the InChIKey of (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DVRWZJMGNNVRCO-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10-2-5-13(16-10)9-15-7-6-11-3-4-12(8-15)14-11/h2,5,11-12,14H,3-4,6-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 236.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 50985071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).