3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C24H20N4O3S — CID 41193739

IUPAC3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H20N4O3S/c29-20(13-28-14-25-21-16-7-1-3-9-18(16)31-22(21)24(28)30)27-11-5-6-15(12-27)23-26-17-8-2-4-10-19(17)32-23/h1-4,7-10,14-15H,5-6,11-13H2/t15-/m1/s1
InChIKeyYMHSUCJJTGLIPP-OAHLLOKOSA-N
MW444.52 g/mol
LogP4.16
Rot. Bonds3

About 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 41193739) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID41193739
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H20N4O3S/c29-20(13-28-14-25-21-16-7-1-3-9-18(16)31-22(21)24(28)30)27-11-5-6-15(12-27)23-26-17-8-2-4-10-19(17)32-23/h1-4,7-10,14-15H,5-6,11-13H2/t15-/m1/s1
InChIKeyYMHSUCJJTGLIPP-OAHLLOKOSA-N
XLogP4.16
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119380116
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9291499
3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119541004
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 17470334
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119633290
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 97269250
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 41193739) is 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is YMHSUCJJTGLIPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-20(13-28-14-25-21-16-7-1-3-9-18(16)31-22(21)24(28)30)27-11-5-6-15(12-27)23-26-17-8-2-4-10-19(17)32-23/h1-4,7-10,14-15H,5-6,11-13H2/t15-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 444.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 41193739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).