2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one

C27H27N3O2S — CID 53095463

IUPAC2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(C45CC6CC(CC(C6)C4)C5)n3)ccc21
InChIInChI=1S/C27H27N3O2S/c1-2-30-21-8-7-19(12-23(21)33-22-6-4-3-5-20(22)25(30)31)24-28-26(32-29-24)27-13-16-9-17(14-27)11-18(10-16)15-27/h3-8,12,16-18H,2,9-11,13-15H2,1H3
InChIKeyQFGNNXURTVOZIQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.34
Rot. Bonds3

About 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one

2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095463) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095463
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(C45CC6CC(CC(C6)C4)C5)n3)ccc21
InChIInChI=1S/C27H27N3O2S/c1-2-30-21-8-7-19(12-23(21)33-22-6-4-3-5-20(22)25(30)31)24-28-26(32-29-24)27-13-16-9-17(14-27)11-18(10-16)15-27/h3-8,12,16-18H,2,9-11,13-15H2,1H3
InChIKeyQFGNNXURTVOZIQ-UHFFFAOYSA-N
XLogP6.34
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one (CID 53095463) is 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(C45CC6CC(CC(C6)C4)C5)n3)ccc21.
What is the InChIKey of 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is QFGNNXURTVOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-2-30-21-8-7-19(12-23(21)33-22-6-4-3-5-20(22)25(30)31)24-28-26(32-29-24)27-13-16-9-17(14-27)11-18(10-16)15-27/h3-8,12,16-18H,2,9-11,13-15H2,1H3.
What are the key properties of 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 457.60 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).