6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C24H30N4OS — CID 22434672

IUPAC6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C24H30N4OS/c1-3-20-19-7-4-5-8-22(19)30-23-10-9-18(17-21(23)26-20)24(29)25-11-6-12-28-15-13-27(2)14-16-28/h4-5,7-10,17H,3,6,11-16H2,1-2H3,(H,25,29)
InChIKeyRRAMVFRSFGWWME-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.05
Rot. Bonds6

About 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide

6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 22434672) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID22434672
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C24H30N4OS/c1-3-20-19-7-4-5-8-22(19)30-23-10-9-18(17-21(23)26-20)24(29)25-11-6-12-28-15-13-27(2)14-16-28/h4-5,7-10,17H,3,6,11-16H2,1-2H3,(H,25,29)
InChIKeyRRAMVFRSFGWWME-UHFFFAOYSA-N
XLogP4.05
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-[3-[bis(2-methylpropyl)amino]propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434718
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 60668368
N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872194
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
3,4-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 110444148
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 22434672) is 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Sc2ccccc21.
What is the InChIKey of 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RRAMVFRSFGWWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-20-19-7-4-5-8-22(19)30-23-10-9-18(17-21(23)26-20)24(29)25-11-6-12-28-15-13-27(2)14-16-28/h4-5,7-10,17H,3,6,11-16H2,1-2H3,(H,25,29).
What are the key properties of 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 22434672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).