2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one

C26H27N3OS — CID 172627396

IUPAC2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3ncc(C)cc3C)ccc21
InChIInChI=1S/C26H27N3OS/c1-4-5-6-9-14-29-22-13-12-20(28-25-19(3)15-18(2)17-27-25)16-24(22)31-23-11-8-7-10-21(23)26(29)30/h6-13,15-17H,4-5,14H2,1-3H3,(H,27,28)/b9-6+
InChIKeyJIVVCSCWXKTVMS-RMKNXTFCSA-N
MW429.59 g/mol
LogP6.91
Rot. Bonds6

About 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one

2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 172627396) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID172627396
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3ncc(C)cc3C)ccc21
InChIInChI=1S/C26H27N3OS/c1-4-5-6-9-14-29-22-13-12-20(28-25-19(3)15-18(2)17-27-25)16-24(22)31-23-11-8-7-10-21(23)26(29)30/h6-13,15-17H,4-5,14H2,1-3H3,(H,27,28)/b9-6+
InChIKeyJIVVCSCWXKTVMS-RMKNXTFCSA-N
XLogP6.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

5-[(E)-hex-2-enyl]-2-(pyrazin-2-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627259
2-[(4-fluoro-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one
CID 172627223
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
N-[5-[(Z)-but-2-enyl]-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzothiazole-5-carboxamide
CID 172627434
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627394
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
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
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
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 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one (CID 172627396) is 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one is CCC/C=C/CN1C(=O)c2ccccc2Sc2cc(Nc3ncc(C)cc3C)ccc21.
What is the InChIKey of 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is JIVVCSCWXKTVMS-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-4-5-6-9-14-29-22-13-12-20(28-25-19(3)15-18(2)17-27-25)16-24(22)31-23-11-8-7-10-21(23)26(29)30/h6-13,15-17H,4-5,14H2,1-3H3,(H,27,28)/b9-6+.
What are the key properties of 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one?
2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 429.59 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-2-pyridinyl)amino]-5-[(E)-hex-2-enyl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 172627396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).