N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C19H24N2O3S — CID 123403187

IUPACN-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
InChIInChI=1S/C19H24N2O3S/c1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyHFMYXZBHPPBPGO-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.85
Rot. Bonds5

About N-(3-methoxypropyl)-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 (PubChem CID 123403187) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID123403187
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC NameN-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
InChIInChI=1S/C19H24N2O3S/c1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyHFMYXZBHPPBPGO-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 123403187) is N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.
What is the InChIKey of N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is HFMYXZBHPPBPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-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 has a molecular weight of 360.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 123403187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).