3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one

C22H18N6O2S — CID 54764569

IUPAC3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESO=c1[nH]c2ncc(-c3ccc(N4CCOCC4)cc3)nc2n1-c1ccc2scnc2c1
InChIInChI=1S/C22H18N6O2S/c29-22-26-20-21(28(22)16-5-6-19-17(11-16)24-13-31-19)25-18(12-23-20)14-1-3-15(4-2-14)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2,(H,23,26,29)
InChIKeyMDSLQWWZRJAELV-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.22
Rot. Bonds3

About 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one

3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 54764569) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID54764569
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESO=c1[nH]c2ncc(-c3ccc(N4CCOCC4)cc3)nc2n1-c1ccc2scnc2c1
InChIInChI=1S/C22H18N6O2S/c29-22-26-20-21(28(22)16-5-6-19-17(11-16)24-13-31-19)25-18(12-23-20)14-1-3-15(4-2-14)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2,(H,23,26,29)
InChIKeyMDSLQWWZRJAELV-UHFFFAOYSA-N
XLogP3.22
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 54764569) is 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is O=c1[nH]c2ncc(-c3ccc(N4CCOCC4)cc3)nc2n1-c1ccc2scnc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is MDSLQWWZRJAELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c29-22-26-20-21(28(22)16-5-6-19-17(11-16)24-13-31-19)25-18(12-23-20)14-1-3-15(4-2-14)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2,(H,23,26,29).
What are the key properties of 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one?
3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 430.49 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-5-yl)-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 54764569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).