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

C78H98N8O14S5 — CID 158035299

IUPACbis(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
SMILESCN1c2ccccc2C(NCCCCCCOC=O)c2ccccc2S1(=O)=O.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(S(C)=O)ccc21
InChIInChI=1S/C21H26N2O4S.C19H24N2O4S2.2C19H24N2O3S/c1-23-19-12-6-4-10-17(19)21(22-14-8-2-3-9-15-27-16-24)18-11-5-7-13-20(18)28(23,25)26;1-21-17-8-5-4-7-15(17)19(20-11-6-12-25-2)16-10-9-14(26(3)22)13-18(16)27(21,23)24;2*1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h4-7,10-13,16,21-22H,2-3,8-9,14-15H2,1H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3;2*4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyFHRDKIZEKGEGQI-UHFFFAOYSA-N
MW1532.02 g/mol
LogP11.21
Rot. Bonds25

About 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

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 (PubChem CID 158035299) has the molecular formula C78H98N8O14S5 and a molecular weight of 1532.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158035299
Molecular FormulaC78H98N8O14S5
Molecular Weight1532.02 g/mol
Exact Mass1530.58
IUPAC Namebis(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
SMILESCN1c2ccccc2C(NCCCCCCOC=O)c2ccccc2S1(=O)=O.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(S(C)=O)ccc21
InChIInChI=1S/C21H26N2O4S.C19H24N2O4S2.2C19H24N2O3S/c1-23-19-12-6-4-10-17(19)21(22-14-8-2-3-9-15-27-16-24)18-11-5-7-13-20(18)28(23,25)26;1-21-17-8-5-4-7-15(17)19(20-11-6-12-25-2)16-10-9-14(26(3)22)13-18(16)27(21,23)24;2*1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h4-7,10-13,16,21-22H,2-3,8-9,14-15H2,1H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3;2*4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyFHRDKIZEKGEGQI-UHFFFAOYSA-N
XLogP11.21
TPSA268.70 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.02
LogP ≤ 511.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 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
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
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159054438
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
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
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
ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate
CID 142431661
3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287115
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-3-propan-2-ylsulfanyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123509942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2ccccc2C(NCCCCCCOC=O)c2ccccc2S1(=O)=O.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(S(C)=O)ccc21.
What is the InChIKey of 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?
The InChIKey is FHRDKIZEKGEGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S.C19H24N2O4S2.2C19H24N2O3S/c1-23-19-12-6-4-10-17(19)21(22-14-8-2-3-9-15-27-16-24)18-11-5-7-13-20(18)28(23,25)26;1-21-17-8-5-4-7-15(17)19(20-11-6-12-25-2)16-10-9-14(26(3)22)13-18(16)27(21,23)24;2*1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h4-7,10-13,16,21-22H,2-3,8-9,14-15H2,1H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3;2*4-5,7-10,13,19-20H,6,11-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1532.02 g/mol, XLogP of 11.21, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158035299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).