[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone

C24H26N4O3S — CID 42356919

IUPAC[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1
InChIInChI=1S/C24H26N4O3S/c29-24(22-16-32-17-26-22)28-10-11-30-23-4-3-18(12-19(23)15-28)14-27-8-5-20(6-9-27)31-21-2-1-7-25-13-21/h1-4,7,12-13,16-17,20H,5-6,8-11,14-15H2
InChIKeyYCSCKUJSINSQFV-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.62
Rot. Bonds5

About [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone

[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 42356919) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID42356919
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1
InChIInChI=1S/C24H26N4O3S/c29-24(22-16-32-17-26-22)28-10-11-30-23-4-3-18(12-19(23)15-28)14-27-8-5-20(6-9-27)31-21-2-1-7-25-13-21/h1-4,7,12-13,16-17,20H,5-6,8-11,14-15H2
InChIKeyYCSCKUJSINSQFV-UHFFFAOYSA-N
XLogP3.62
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (CID 42356919) is [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1.
What is the InChIKey of [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is YCSCKUJSINSQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-24(22-16-32-17-26-22)28-10-11-30-23-4-3-18(12-19(23)15-28)14-27-8-5-20(6-9-27)31-21-2-1-7-25-13-21/h1-4,7,12-13,16-17,20H,5-6,8-11,14-15H2.
What are the key properties of [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 450.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 42356919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).