5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one

C23H22N4OS — CID 172627259

IUPAC5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
SMILESCCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3cnccn3)ccc21
InChIInChI=1S/C23H22N4OS/c1-2-3-4-7-14-27-19-11-10-17(26-22-16-24-12-13-25-22)15-21(19)29-20-9-6-5-8-18(20)23(27)28/h4-13,15-16H,2-3,14H2,1H3,(H,25,26)/b7-4+
InChIKeyHERHGTDUQXJLAA-QPJJXVBHSA-N
MW402.52 g/mol
LogP5.69
Rot. Bonds6

About 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one

5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 172627259) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
PubChem CID172627259
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
SMILESCCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3cnccn3)ccc21
InChIInChI=1S/C23H22N4OS/c1-2-3-4-7-14-27-19-11-10-17(26-22-16-24-12-13-25-22)15-21(19)29-20-9-6-5-8-18(20)23(27)28/h4-13,15-16H,2-3,14H2,1H3,(H,25,26)/b7-4+
InChIKeyHERHGTDUQXJLAA-QPJJXVBHSA-N
XLogP5.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627223
2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627396
N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
CID 172627434
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
2-(benzenesulfonamido)-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)acetamide
CID 53095095
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
CID 172627482

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one (CID 172627259) is 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one is CCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3cnccn3)ccc21.
What is the InChIKey of 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is HERHGTDUQXJLAA-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-2-3-4-7-14-27-19-11-10-17(26-22-16-24-12-13-25-22)15-21(19)29-20-9-6-5-8-18(20)23(27)28/h4-13,15-16H,2-3,14H2,1H3,(H,25,26)/b7-4+.
What are the key properties of 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one?
5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 402.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 172627259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).