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

C23H36N2OS — CID 145278037

IUPACethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCC.CC.COCCCNC1c2ccc(C)cc2SN(C)c2ccccc21
InChIInChI=1S/C19H24N2OS.2C2H6/c1-14-9-10-16-18(13-14)23-21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-22-3;2*1-2/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3;2*1-2H3
InChIKeyHGMYPFWSEJIBFM-UHFFFAOYSA-N
MW388.62 g/mol
LogP6.22
Rot. Bonds5

About ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine

ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 145278037) has the molecular formula C23H36N2OS and a molecular weight of 388.62 g/mol. Its IUPAC name is ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Nameethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID145278037
Molecular FormulaC23H36N2OS
Molecular Weight388.62 g/mol
Exact Mass388.25
IUPAC Nameethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCC.CC.COCCCNC1c2ccc(C)cc2SN(C)c2ccccc21
InChIInChI=1S/C19H24N2OS.2C2H6/c1-14-9-10-16-18(13-14)23-21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-22-3;2*1-2/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3;2*1-2H3
InChIKeyHGMYPFWSEJIBFM-UHFFFAOYSA-N
XLogP6.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 144921809
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239793
6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 144921713
N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 144921816
N-(3-methoxypropyl)-6,8-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 167113496
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 167113346
ethyl 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 145278013
7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 167113306
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-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 145278037) is ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine is CC.CC.COCCCNC1c2ccc(C)cc2SN(C)c2ccccc21.
What is the InChIKey of ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is HGMYPFWSEJIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.2C2H6/c1-14-9-10-16-18(13-14)23-21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-22-3;2*1-2/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3;2*1-2H3.
What are the key properties of ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 388.62 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 145278037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).