N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H21FN2OS — CID 20851361

IUPACN-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C24H21FN2OS/c1-2-5-20-19-6-3-4-7-22(19)29-23-13-10-17(14-21(23)27-20)24(28)26-15-16-8-11-18(25)12-9-16/h3-4,6-14H,2,5,15H2,1H3,(H,26,28)
InChIKeyFULTXCOXAPIPDL-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.14
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20851361) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20851361
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC NameN-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C24H21FN2OS/c1-2-5-20-19-6-3-4-7-22(19)29-23-13-10-17(14-21(23)27-20)24(28)26-15-16-8-11-18(25)12-9-16/h3-4,6-14H,2,5,15H2,1H3,(H,26,28)
InChIKeyFULTXCOXAPIPDL-UHFFFAOYSA-N
XLogP6.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20851361) is N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FULTXCOXAPIPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-2-5-20-19-6-3-4-7-22(19)29-23-13-10-17(14-21(23)27-20)24(28)26-15-16-8-11-18(25)12-9-16/h3-4,6-14H,2,5,15H2,1H3,(H,26,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20851361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).