4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one

C23H29N3O2S — CID 90224875

IUPAC4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CN1CCN(C2=Nc3ccc(C)cc3Oc3sc(C)cc32)CC1
InChIInChI=1S/C23H29N3O2S/c1-15-6-7-19-20(12-15)28-22-18(13-16(2)29-22)21(24-19)26-10-8-25(9-11-26)14-23(4,5)17(3)27/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeyDMASWYSNXFVLBA-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.78
Rot. Bonds3

About 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one

4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 90224875) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID90224875
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CN1CCN(C2=Nc3ccc(C)cc3Oc3sc(C)cc32)CC1
InChIInChI=1S/C23H29N3O2S/c1-15-6-7-19-20(12-15)28-22-18(13-16(2)29-22)21(24-19)26-10-8-25(9-11-26)14-23(4,5)17(3)27/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeyDMASWYSNXFVLBA-UHFFFAOYSA-N
XLogP4.78
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one (CID 90224875) is 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)CN1CCN(C2=Nc3ccc(C)cc3Oc3sc(C)cc32)CC1.
What is the InChIKey of 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is DMASWYSNXFVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-15-6-7-19-20(12-15)28-22-18(13-16(2)29-22)21(24-19)26-10-8-25(9-11-26)14-23(4,5)17(3)27/h6-7,12-13H,8-11,14H2,1-5H3.
What are the key properties of 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one?
4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 411.57 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 90224875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).