6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene

C32H37ClN4O2S — CID 145482908

IUPAC6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene
SMILESC=CC.CC.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2
InChIInChI=1S/C27H25ClN4O2S.C3H6.C2H6/c28-19-11-8-17(9-12-19)16-30-25-20-5-1-2-7-23(20)35-24-13-10-18(15-22(24)31-25)26(33)32-21-6-3-4-14-29-27(21)34;1-3-2;1-2/h1-2,5,7-13,15,21H,3-4,6,14,16H2,(H,29,34)(H,30,31)(H,32,33);3H,1H2,2H3;1-2H3
InChIKeyFGGAEVVNCWIBCE-UHFFFAOYSA-N
MW577.19 g/mol
LogP7.48
Rot. Bonds4

About 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene

6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene (PubChem CID 145482908) has the molecular formula C32H37ClN4O2S and a molecular weight of 577.19 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene
PubChem CID145482908
Molecular FormulaC32H37ClN4O2S
Molecular Weight577.19 g/mol
Exact Mass576.23
IUPAC Name6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene
SMILESC=CC.CC.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2
InChIInChI=1S/C27H25ClN4O2S.C3H6.C2H6/c28-19-11-8-17(9-12-19)16-30-25-20-5-1-2-7-23(20)35-24-13-10-18(15-22(24)31-25)26(33)32-21-6-3-4-14-29-27(21)34;1-3-2;1-2/h1-2,5,7-13,15,21H,3-4,6,14,16H2,(H,29,34)(H,30,31)(H,32,33);3H,1H2,2H3;1-2H3
InChIKeyFGGAEVVNCWIBCE-UHFFFAOYSA-N
XLogP7.48
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.19
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 160910794
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
(11E)-12-(4-bromophenyl)-N-(2-oxoazepan-3-yl)-2-thiatricyclo[11.4.0.03,8]heptadeca-1(17),3(8),4,6,11,13,15-heptaene-6-carboxamide
CID 145482438
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482640
4-chloro-3-iodo-N-(2-oxopiperidin-3-yl)benzamide
CID 47478589
2-bromo-4-chloro-N-(2-oxoazepan-3-yl)benzamide
CID 113257291
N-[(3R)-2-oxoazepan-3-yl]-1H-indole-6-carboxamide
CID 6713907
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
2-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 47478270
N-(2-oxoazepan-3-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 71891205

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene?
The IUPAC name of 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene (CID 145482908) is 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene.
What is the SMILES notation for 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene?
The canonical SMILES for 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene is C=CC.CC.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2.
What is the InChIKey of 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene?
The InChIKey is FGGAEVVNCWIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S.C3H6.C2H6/c28-19-11-8-17(9-12-19)16-30-25-20-5-1-2-7-23(20)35-24-13-10-18(15-22(24)31-25)26(33)32-21-6-3-4-14-29-27(21)34;1-3-2;1-2/h1-2,5,7-13,15,21H,3-4,6,14,16H2,(H,29,34)(H,30,31)(H,32,33);3H,1H2,2H3;1-2H3.
What are the key properties of 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene?
6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene has a molecular weight of 577.19 g/mol, XLogP of 7.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylimino]-N-(2-oxoazepan-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane;prop-1-ene is sourced from PubChem (CID 145482908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).