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

C19H24N2OS — CID 144921809

IUPACN-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccc(C)cc2SN(C)c2ccccc21
InChIInChI=1S/C19H24N2OS/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/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyZLVHQMBRXWLANR-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.17
Rot. Bonds5

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

N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 144921809) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID144921809
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccc(C)cc2SN(C)c2ccccc21
InChIInChI=1S/C19H24N2OS/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/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyZLVHQMBRXWLANR-UHFFFAOYSA-N
XLogP4.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 144921809) is N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccc(C)cc2SN(C)c2ccccc21.
What is the InChIKey of N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is ZLVHQMBRXWLANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/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/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine?
N-(3-methoxypropyl)-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 328.48 g/mol, XLogP of 4.17, 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-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 144921809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).