N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H23FN2OS — CID 58871844

IUPACN-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C25H23FN2OS/c1-3-4-15-28(2)25(29)18-11-14-23-21(16-18)27-24(17-9-12-19(26)13-10-17)20-7-5-6-8-22(20)30-23/h5-14,16H,3-4,15H2,1-2H3
InChIKeySRKQRROVDCMMHQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.33
Rot. Bonds5

About N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871844) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871844
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC NameN-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C25H23FN2OS/c1-3-4-15-28(2)25(29)18-11-14-23-21(16-18)27-24(17-9-12-19(26)13-10-17)20-7-5-6-8-22(20)30-23/h5-14,16H,3-4,15H2,1-2H3
InChIKeySRKQRROVDCMMHQ-UHFFFAOYSA-N
XLogP6.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12a
CID 42617993
Dibenzothiazepine, 12g
CID 42617996
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871844) is N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(C)C(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SRKQRROVDCMMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-3-4-15-28(2)25(29)18-11-14-23-21(16-18)27-24(17-9-12-19(26)13-10-17)20-7-5-6-8-22(20)30-23/h5-14,16H,3-4,15H2,1-2H3.
What are the key properties of N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).