1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C23H24N2O4S — CID 45201710

IUPAC1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC2CCOC2)C1
InChIInChI=1S/C23H24N2O4S/c1-2-21(26)25-8-10-28-22-16(13-25)11-15(12-19(22)29-17-7-9-27-14-17)23-24-18-5-3-4-6-20(18)30-23/h3-6,11-12,17H,2,7-10,13-14H2,1H3
InChIKeyIBVPHMAOCSCXTN-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.26
Rot. Bonds4

About 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 45201710) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID45201710
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC2CCOC2)C1
InChIInChI=1S/C23H24N2O4S/c1-2-21(26)25-8-10-28-22-16(13-25)11-15(12-19(22)29-17-7-9-27-14-17)23-24-18-5-3-4-6-20(18)30-23/h3-6,11-12,17H,2,7-10,13-14H2,1H3
InChIKeyIBVPHMAOCSCXTN-UHFFFAOYSA-N
XLogP4.26
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one with MolForge

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Related Compounds

[7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone
CID 42500487
[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chlorophenyl)methanone
CID 45196284
[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethoxyphenyl)methanone
CID 45212882
7-(1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42407810
7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45206022
7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42482638
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42361713
1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 26329236
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 45197363
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 45201710) is 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC2CCOC2)C1.
What is the InChIKey of 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is IBVPHMAOCSCXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-2-21(26)25-8-10-28-22-16(13-25)11-15(12-19(22)29-17-7-9-27-14-17)23-24-18-5-3-4-6-20(18)30-23/h3-6,11-12,17H,2,7-10,13-14H2,1H3.
What are the key properties of 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 424.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 45201710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).