N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H21ClN2OS — CID 15990568

IUPACN-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C24H21ClN2OS/c1-15-3-9-22-20(13-15)16(2)27-21-14-18(6-10-23(21)29-22)24(28)26-12-11-17-4-7-19(25)8-5-17/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)
InChIKeyXUIVZPWMVZYHEH-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.23
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990568) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990568
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C24H21ClN2OS/c1-15-3-9-22-20(13-15)16(2)27-21-14-18(6-10-23(21)29-22)24(28)26-12-11-17-4-7-19(25)8-5-17/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)
InChIKeyXUIVZPWMVZYHEH-UHFFFAOYSA-N
XLogP6.23
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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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, 12b
CID 42617994
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
Dibenzothiazepine, 13
CID 42617998
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
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 N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990568) is N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XUIVZPWMVZYHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-15-3-9-22-20(13-15)16(2)27-21-14-18(6-10-23(21)29-22)24(28)26-12-11-17-4-7-19(25)8-5-17/h3-10,13-14H,11-12H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).