[6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone

C21H20N4OS — CID 52919302

IUPAC[6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1
InChIInChI=1S/C21H20N4OS/c1-14-8-9-22-21(23-14)25-12-15-11-24(13-18(15)25)20(26)17-6-3-2-5-16(17)19-7-4-10-27-19/h2-10,15,18H,11-13H2,1H3
InChIKeyKFXKNWZMYLECKX-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.47
Rot. Bonds3

About [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone

[6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 52919302) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID52919302
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name[6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1
InChIInChI=1S/C21H20N4OS/c1-14-8-9-22-21(23-14)25-12-15-11-24(13-18(15)25)20(26)17-6-3-2-5-16(17)19-7-4-10-27-19/h2-10,15,18H,11-13H2,1H3
InChIKeyKFXKNWZMYLECKX-UHFFFAOYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone (CID 52919302) is [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone is Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1.
What is the InChIKey of [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is KFXKNWZMYLECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-8-9-22-21(23-14)25-12-15-11-24(13-18(15)25)20(26)17-6-3-2-5-16(17)19-7-4-10-27-19/h2-10,15,18H,11-13H2,1H3.
What are the key properties of [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone?
[6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 376.49 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 52919302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).