N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C28H39N3OS — CID 22434718

IUPACN-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN(CC(C)C)CC(C)C)ccc2Sc2ccccc21
InChIInChI=1S/C28H39N3OS/c1-6-10-24-23-11-7-8-12-26(23)33-27-14-13-22(17-25(27)30-24)28(32)29-15-9-16-31(18-20(2)3)19-21(4)5/h7-8,11-14,17,20-21H,6,9-10,15-16,18-19H2,1-5H3,(H,29,32)
InChIKeyFGRBUUUMCZWSRP-UHFFFAOYSA-N
MW465.71 g/mol
LogP6.81
Rot. Bonds11

About N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 22434718) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID22434718
Molecular FormulaC28H39N3OS
Molecular Weight465.71 g/mol
Exact Mass465.28
IUPAC NameN-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCCN(CC(C)C)CC(C)C)ccc2Sc2ccccc21
InChIInChI=1S/C28H39N3OS/c1-6-10-24-23-11-7-8-12-26(23)33-27-14-13-22(17-25(27)30-24)28(32)29-15-9-16-31(18-20(2)3)19-21(4)5/h7-8,11-14,17,20-21H,6,9-10,15-16,18-19H2,1-5H3,(H,29,32)
InChIKeyFGRBUUUMCZWSRP-UHFFFAOYSA-N
XLogP6.81
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 56.81
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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Related Compounds

N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817653
N-[2-[3-[(2R)-butan-2-yl]-4-ethoxyphenyl]ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055372
N-[(2-ethoxyphenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 71055448
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434672
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 22434718) is N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCCN(CC(C)C)CC(C)C)ccc2Sc2ccccc21.
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FGRBUUUMCZWSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3OS/c1-6-10-24-23-11-7-8-12-26(23)33-27-14-13-22(17-25(27)30-24)28(32)29-15-9-16-31(18-20(2)3)19-21(4)5/h7-8,11-14,17,20-21H,6,9-10,15-16,18-19H2,1-5H3,(H,29,32).
What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 465.71 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 22434718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).