N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine

C21H28N2O2S — CID 130287244

IUPACN,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
InChIInChI=1S/C21H28N2O2S/c1-5-6-9-14-22(3)21-17-10-7-8-11-19(17)23(4)26(24,25)20-15-16(2)12-13-18(20)21/h7-8,10-13,15,21H,5-6,9,14H2,1-4H3
InChIKeyZSAKJNOOGQTGJR-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.34
Rot. Bonds5

About N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine

N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 130287244) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound NameN,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID130287244
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
InChIInChI=1S/C21H28N2O2S/c1-5-6-9-14-22(3)21-17-10-7-8-11-19(17)23(4)26(24,25)20-15-16(2)12-13-18(20)21/h7-8,10-13,15,21H,5-6,9,14H2,1-4H3
InChIKeyZSAKJNOOGQTGJR-UHFFFAOYSA-N
XLogP4.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

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Launch Full Analysis

Related Compounds

7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 157485126
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
3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287115
ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate
CID 142431661
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid
CID 171379105
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838
3-fluoro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287075
tris(carbon dioxide);3-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propan-1-ol;(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-hexylazanium;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-hexyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;chloride
CID 161252272
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 N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 130287244) is N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine is CCCCCN(C)C1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.
What is the InChIKey of N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is ZSAKJNOOGQTGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-5-6-9-14-22(3)21-17-10-7-8-11-19(17)23(4)26(24,25)20-15-16(2)12-13-18(20)21/h7-8,10-13,15,21H,5-6,9,14H2,1-4H3.
What are the key properties of N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 372.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 130287244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).