azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone

C22H25FN4OS — CID 6623200

IUPACazepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCCCCC1
InChIInChI=1S/C22H25FN4OS/c23-16-6-5-7-17-18(16)19-20(29-17)21(25-14-24-19)26-12-8-15(9-13-26)22(28)27-10-3-1-2-4-11-27/h5-7,14-15H,1-4,8-13H2
InChIKeyAHAUISYIMKQZEQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.60
Rot. Bonds2

About azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone

azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 6623200) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID6623200
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Nameazepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCCCCC1
InChIInChI=1S/C22H25FN4OS/c23-16-6-5-7-17-18(16)19-20(29-17)21(25-14-24-19)26-12-8-15(9-13-26)22(28)27-10-3-1-2-4-11-27/h5-7,14-15H,1-4,8-13H2
InChIKeyAHAUISYIMKQZEQ-UHFFFAOYSA-N
XLogP4.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone (CID 6623200) is azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is AHAUISYIMKQZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c23-16-6-5-7-17-18(16)19-20(29-17)21(25-14-24-19)26-12-8-15(9-13-26)22(28)27-10-3-1-2-4-11-27/h5-7,14-15H,1-4,8-13H2.
What are the key properties of azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 412.53 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 6623200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).