2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one

C25H30N4OS — CID 10320742

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H30N4OS/c30-25-21-10-2-1-8-20(21)9-7-15-29(25)14-6-5-13-27-16-18-28(19-17-27)24-22-11-3-4-12-23(22)31-26-24/h1-4,8,10-12H,5-7,9,13-19H2
InChIKeyXITOBPDXYLJVKL-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 10320742) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID10320742
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C25H30N4OS/c30-25-21-10-2-1-8-20(21)9-7-15-29(25)14-6-5-13-27-16-18-28(19-17-27)24-22-11-3-4-12-23(22)31-26-24/h1-4,8,10-12H,5-7,9,13-19H2
InChIKeyXITOBPDXYLJVKL-UHFFFAOYSA-N
XLogP4.29
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 10320742) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is XITOBPDXYLJVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c30-25-21-10-2-1-8-20(21)9-7-15-29(25)14-6-5-13-27-16-18-28(19-17-27)24-22-11-3-4-12-23(22)31-26-24/h1-4,8,10-12H,5-7,9,13-19H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 434.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 10320742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).