[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone

C22H22N4O2S — CID 123139861

IUPAC[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESNc1ncnc2c1sc1cc(C3=CC(C(=O)N4CCCC(O)C4)=CCC3)ccc12
InChIInChI=1S/C22H22N4O2S/c23-21-20-19(24-12-25-21)17-7-6-14(10-18(17)29-20)13-3-1-4-15(9-13)22(28)26-8-2-5-16(27)11-26/h4,6-7,9-10,12,16,27H,1-3,5,8,11H2,(H2,23,24,25)
InChIKeyWITVAXOUHJUZAN-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.51
Rot. Bonds2

About [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone

[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 123139861) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID123139861
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESNc1ncnc2c1sc1cc(C3=CC(C(=O)N4CCCC(O)C4)=CCC3)ccc12
InChIInChI=1S/C22H22N4O2S/c23-21-20-19(24-12-25-21)17-7-6-14(10-18(17)29-20)13-3-1-4-15(9-13)22(28)26-8-2-5-16(27)11-26/h4,6-7,9-10,12,16,27H,1-3,5,8,11H2,(H2,23,24,25)
InChIKeyWITVAXOUHJUZAN-UHFFFAOYSA-N
XLogP3.51
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone (CID 123139861) is [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone is Nc1ncnc2c1sc1cc(C3=CC(C(=O)N4CCCC(O)C4)=CCC3)ccc12.
What is the InChIKey of [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is WITVAXOUHJUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c23-21-20-19(24-12-25-21)17-7-6-14(10-18(17)29-20)13-3-1-4-15(9-13)22(28)26-8-2-5-16(27)11-26/h4,6-7,9-10,12,16,27H,1-3,5,8,11H2,(H2,23,24,25).
What are the key properties of [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone?
[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 406.51 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 123139861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).