8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C26H26N2OS — CID 15990322

IUPAC8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H26N2OS/c1-3-7-22-21-16-18(2)10-12-24(21)30-25-13-11-20(17-23(25)28-22)26(29)27-15-14-19-8-5-4-6-9-19/h4-6,8-13,16-17H,3,7,14-15H2,1-2H3,(H,27,29)
InChIKeyDQIQDKIRMGCLBM-UHFFFAOYSA-N
MW414.57 g/mol
LogP6.35
Rot. Bonds6

About 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990322) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990322
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC Name8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H26N2OS/c1-3-7-22-21-16-18(2)10-12-24(21)30-25-13-11-20(17-23(25)28-22)26(29)27-15-14-19-8-5-4-6-9-19/h4-6,8-13,16-17H,3,7,14-15H2,1-2H3,(H,27,29)
InChIKeyDQIQDKIRMGCLBM-UHFFFAOYSA-N
XLogP6.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.35
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, 12j
CID 16226526
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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990322) is 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DQIQDKIRMGCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-3-7-22-21-16-18(2)10-12-24(21)30-25-13-11-20(17-23(25)28-22)26(29)27-15-14-19-8-5-4-6-9-19/h4-6,8-13,16-17H,3,7,14-15H2,1-2H3,(H,27,29).
What are the key properties of 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-(2-phenylethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).