(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

C12H16N2OS — CID 129269395

IUPAC(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESCN1CC2CCC(C1)N2C(=O)c1ccsc1
InChIInChI=1S/C12H16N2OS/c1-13-6-10-2-3-11(7-13)14(10)12(15)9-4-5-16-8-9/h4-5,8,10-11H,2-3,6-7H2,1H3
InChIKeyMLSAXJAAAWWXCU-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.67
Rot. Bonds1

About (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone

(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (PubChem CID 129269395) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
PubChem CID129269395
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
SMILESCN1CC2CCC(C1)N2C(=O)c1ccsc1
InChIInChI=1S/C12H16N2OS/c1-13-6-10-2-3-11(7-13)14(10)12(15)9-4-5-16-8-9/h4-5,8,10-11H,2-3,6-7H2,1H3
InChIKeyMLSAXJAAAWWXCU-UHFFFAOYSA-N
XLogP1.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone (CID 129269395) is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is CN1CC2CCC(C1)N2C(=O)c1ccsc1.
What is the InChIKey of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
The InChIKey is MLSAXJAAAWWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13-6-10-2-3-11(7-13)14(10)12(15)9-4-5-16-8-9/h4-5,8,10-11H,2-3,6-7H2,1H3.
What are the key properties of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone?
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone has a molecular weight of 236.34 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 129269395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).