3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile

C21H24ClN5S — CID 110174626

IUPAC3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(CCCN2c3ccc(Cl)cc3Sc3cccnc32)CC1
InChIInChI=1S/C21H24ClN5S/c22-17-5-6-18-20(16-17)28-19-4-1-8-24-21(19)27(18)11-3-10-26-14-12-25(13-15-26)9-2-7-23/h1,4-6,8,16H,2-3,9-15H2
InChIKeyGUYGWCHWRJUFFU-UHFFFAOYSA-N
MW413.98 g/mol
LogP4.26
Rot. Bonds6

About 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile

3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile (PubChem CID 110174626) has the molecular formula C21H24ClN5S and a molecular weight of 413.98 g/mol. Its IUPAC name is 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile
PubChem CID110174626
Molecular FormulaC21H24ClN5S
Molecular Weight413.98 g/mol
Exact Mass413.14
IUPAC Name3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(CCCN2c3ccc(Cl)cc3Sc3cccnc32)CC1
InChIInChI=1S/C21H24ClN5S/c22-17-5-6-18-20(16-17)28-19-4-1-8-24-21(19)27(18)11-3-10-26-14-12-25(13-15-26)9-2-7-23/h1,4-6,8,16H,2-3,9-15H2
InChIKeyGUYGWCHWRJUFFU-UHFFFAOYSA-N
XLogP4.26
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile with MolForge

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Related Compounds

3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 139362521
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
CID 127029435
[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 110175025
[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110174989
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CID 135356066
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
3-chloro-10-(2-piperidin-1-ylethyl)pyrido[3,2-b][1,4]benzothiazine
CID 110175027
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
3-(3-chlorophenothiazin-10-yl)propan-1-ol
CID 163458253
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile (CID 110174626) is 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(CCCN2c3ccc(Cl)cc3Sc3cccnc32)CC1.
What is the InChIKey of 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile?
The InChIKey is GUYGWCHWRJUFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5S/c22-17-5-6-18-20(16-17)28-19-4-1-8-24-21(19)27(18)11-3-10-26-14-12-25(13-15-26)9-2-7-23/h1,4-6,8,16H,2-3,9-15H2.
What are the key properties of 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile?
3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile has a molecular weight of 413.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 110174626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).