3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C65H88N6O9S3 — CID 161036925

IUPAC3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCOCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCOC(C)C
InChIInChI=1S/2C22H30N2O3S.C21H28N2O3S/c1-16(2)27-14-8-7-13-23-22-18-9-5-6-10-20(18)24(4)28(25,26)21-15-17(3)11-12-19(21)22;1-4-27-15-9-5-8-14-23-22-18-10-6-7-11-20(18)24(3)28(25,26)21-16-17(2)12-13-19(21)22;1-4-26-14-8-7-13-22-21-17-9-5-6-10-19(17)23(3)27(24,25)20-15-16(2)11-12-18(20)21/h5-6,9-12,15-16,22-23H,7-8,13-14H2,1-4H3;6-7,10-13,16,22-23H,4-5,8-9,14-15H2,1-3H3;5-6,9-12,15,21-22H,4,7-8,13-14H2,1-3H3
InChIKeyUAJJBRHIKZYXJK-UHFFFAOYSA-N
MW1193.65 g/mol
LogP11.67
Rot. Bonds22

About 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 161036925) has the molecular formula C65H88N6O9S3 and a molecular weight of 1193.65 g/mol. Its IUPAC name is 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID161036925
Molecular FormulaC65H88N6O9S3
Molecular Weight1193.65 g/mol
Exact Mass1192.58
IUPAC Name3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCOCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCOC(C)C
InChIInChI=1S/2C22H30N2O3S.C21H28N2O3S/c1-16(2)27-14-8-7-13-23-22-18-9-5-6-10-20(18)24(4)28(25,26)21-15-17(3)11-12-19(21)22;1-4-27-15-9-5-8-14-23-22-18-10-6-7-11-20(18)24(3)28(25,26)21-16-17(2)12-13-19(21)22;1-4-26-14-8-7-13-22-21-17-9-5-6-10-19(17)23(3)27(24,25)20-15-16(2)11-12-18(20)21/h5-6,9-12,15-16,22-23H,7-8,13-14H2,1-4H3;6-7,10-13,16,22-23H,4-5,8-9,14-15H2,1-3H3;5-6,9-12,15,21-22H,4,7-8,13-14H2,1-3H3
InChIKeyUAJJBRHIKZYXJK-UHFFFAOYSA-N
XLogP11.67
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.65
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate
CID 161482490
carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
CID 157324584
carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165015537
carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165003264
tris(carbon dioxide);3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;3-ethoxy-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;hexyl-(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)azanium;chloride
CID 165013941
3-fluoro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287075
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838
bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;6-[(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]hexyl formate
CID 158035299
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165035379
ethyl 7-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 126713013
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
CID 158253637

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 161036925) is 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCOCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCOC(C)C.
What is the InChIKey of 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is UAJJBRHIKZYXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H30N2O3S.C21H28N2O3S/c1-16(2)27-14-8-7-13-23-22-18-9-5-6-10-20(18)24(4)28(25,26)21-15-17(3)11-12-19(21)22;1-4-27-15-9-5-8-14-23-22-18-10-6-7-11-20(18)24(3)28(25,26)21-16-17(2)12-13-19(21)22;1-4-26-14-8-7-13-22-21-17-9-5-6-10-19(17)23(3)27(24,25)20-15-16(2)11-12-18(20)21/h5-6,9-12,15-16,22-23H,7-8,13-14H2,1-4H3;6-7,10-13,16,22-23H,4-5,8-9,14-15H2,1-3H3;5-6,9-12,15,21-22H,4,7-8,13-14H2,1-3H3.
What are the key properties of 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 1193.65 g/mol, XLogP of 11.67, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 161036925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).