7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C20H18N4O3S — CID 56743042

IUPAC7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1nc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)no1
InChIInChI=1S/C20H18N4O3S/c1-12-21-18(23-27-12)11-24-6-7-26-19-14(10-24)8-13(9-16(19)25)20-22-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3
InChIKeyWPPSBVMPKDEVCM-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.75
Rot. Bonds3

About 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56743042) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56743042
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1nc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)no1
InChIInChI=1S/C20H18N4O3S/c1-12-21-18(23-27-12)11-24-6-7-26-19-14(10-24)8-13(9-16(19)25)20-22-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3
InChIKeyWPPSBVMPKDEVCM-UHFFFAOYSA-N
XLogP3.75
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56743042) is 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1nc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)no1.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is WPPSBVMPKDEVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-21-18(23-27-12)11-24-6-7-26-19-14(10-24)8-13(9-16(19)25)20-22-15-4-2-3-5-17(15)28-20/h2-5,8-9,25H,6-7,10-11H2,1H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 394.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56743042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).