[4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone

C24H20N4O2S — CID 71626560

IUPAC[4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESO=C(c1cnccc1Oc1ccc2ncsc2c1)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C24H20N4O2S/c29-24(28-12-11-27(16-5-6-16)20-3-1-2-4-21(20)28)18-14-25-10-9-22(18)30-17-7-8-19-23(13-17)31-15-26-19/h1-4,7-10,13-16H,5-6,11-12H2
InChIKeyVHUOGBXOCIUGBI-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.11
Rot. Bonds4

About [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone

[4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 71626560) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID71626560
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name[4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESO=C(c1cnccc1Oc1ccc2ncsc2c1)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C24H20N4O2S/c29-24(28-12-11-27(16-5-6-16)20-3-1-2-4-21(20)28)18-14-25-10-9-22(18)30-17-7-8-19-23(13-17)31-15-26-19/h1-4,7-10,13-16H,5-6,11-12H2
InChIKeyVHUOGBXOCIUGBI-UHFFFAOYSA-N
XLogP5.11
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 71626560) is [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone is O=C(c1cnccc1Oc1ccc2ncsc2c1)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is VHUOGBXOCIUGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-24(28-12-11-27(16-5-6-16)20-3-1-2-4-21(20)28)18-14-25-10-9-22(18)30-17-7-8-19-23(13-17)31-15-26-19/h1-4,7-10,13-16H,5-6,11-12H2.
What are the key properties of [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone?
[4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 428.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-6-yloxy)-3-pyridinyl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 71626560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).