3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine

C20H25ClN2OS — CID 163239793

IUPAC3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCCCNC1c2ccc(Cl)cc2SN(C)c2ccccc21
InChIInChI=1S/C20H25ClN2OS/c1-23-18-9-5-4-8-16(18)20(22-12-6-3-7-13-24-2)17-11-10-15(21)14-19(17)25-23/h4-5,8-11,14,20,22H,3,6-7,12-13H2,1-2H3
InChIKeySQTMSCIMCVDFNZ-UHFFFAOYSA-N
MW376.95 g/mol
LogP5.29
Rot. Bonds7

About 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine

3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 163239793) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID163239793
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCCCNC1c2ccc(Cl)cc2SN(C)c2ccccc21
InChIInChI=1S/C20H25ClN2OS/c1-23-18-9-5-4-8-16(18)20(22-12-6-3-7-13-24-2)17-11-10-15(21)14-19(17)25-23/h4-5,8-11,14,20,22H,3,6-7,12-13H2,1-2H3
InChIKeySQTMSCIMCVDFNZ-UHFFFAOYSA-N
XLogP5.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.95
LogP ≤ 55.29
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'}

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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
ethane;N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 145278037
7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 167113346
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207
ethyl 7-[(2-chloro-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 167113436
7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 167113306
6-ethyl-N-(3-methoxypropyl)-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 144921713
ethyl 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 145278013
N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 144921816
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
N-(4-methoxybutyl)-9,10-dihydroanthracen-9-amine
CID 62921270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 163239793) is 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCCCNC1c2ccc(Cl)cc2SN(C)c2ccccc21.
What is the InChIKey of 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is SQTMSCIMCVDFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2OS/c1-23-18-9-5-4-8-16(18)20(22-12-6-3-7-13-24-2)17-11-10-15(21)14-19(17)25-23/h4-5,8-11,14,20,22H,3,6-7,12-13H2,1-2H3.
What are the key properties of 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 376.95 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 163239793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).