6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

C24H27N5O2S — CID 57398340

IUPAC6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCc1nc2ccc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C24H27N5O2S/c1-15(2)28-10-4-5-17(12-28)13-29-16(3)26-20-8-9-22(27-23(20)24(29)30)31-18-6-7-19-21(11-18)32-14-25-19/h6-9,11,14-15,17H,4-5,10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyGDNCYKYFCSUYEC-KRWDZBQOSA-N
MW449.58 g/mol
LogP4.62
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 57398340) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID57398340
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
SMILESCc1nc2ccc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C24H27N5O2S/c1-15(2)28-10-4-5-17(12-28)13-29-16(3)26-20-8-9-22(27-23(20)24(29)30)31-18-6-7-19-21(11-18)32-14-25-19/h6-9,11,14-15,17H,4-5,10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyGDNCYKYFCSUYEC-KRWDZBQOSA-N
XLogP4.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one (CID 57398340) is 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one is Cc1nc2ccc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is GDNCYKYFCSUYEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15(2)28-10-4-5-17(12-28)13-29-16(3)26-20-8-9-22(27-23(20)24(29)30)31-18-6-7-19-21(11-18)32-14-25-19/h6-9,11,14-15,17H,4-5,10,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one?
6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yloxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 57398340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).