2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one

C21H24ClN3OS — CID 139743927

IUPAC2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one
SMILESO=C1C(c2ccc(Cl)cc2)Sc2ccccc2N1CCCN1CCNCC1
InChIInChI=1S/C21H24ClN3OS/c22-17-8-6-16(7-9-17)20-21(26)25(18-4-1-2-5-19(18)27-20)13-3-12-24-14-10-23-11-15-24/h1-2,4-9,20,23H,3,10-15H2
InChIKeyZPYIBPYKNJSEAU-UHFFFAOYSA-N
MW401.96 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one

2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one (PubChem CID 139743927) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one
PubChem CID139743927
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one
SMILESO=C1C(c2ccc(Cl)cc2)Sc2ccccc2N1CCCN1CCNCC1
InChIInChI=1S/C21H24ClN3OS/c22-17-8-6-16(7-9-17)20-21(26)25(18-4-1-2-5-19(18)27-20)13-3-12-24-14-10-23-11-15-24/h1-2,4-9,20,23H,3,10-15H2
InChIKeyZPYIBPYKNJSEAU-UHFFFAOYSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-methyl-4-(piperazin-1-ylmethyl)-1,4-benzothiazin-3-one
CID 84616440
(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139754382
10-(3-piperazin-1-ylpropyl)phenothiazine-2-carboxamide
CID 25008399
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
(2S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70052686
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468
3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 18675189
(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15223432
3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 18675306
5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
CID 10073416
3-phenothiazin-10-yl-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391157

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one (CID 139743927) is 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one is O=C1C(c2ccc(Cl)cc2)Sc2ccccc2N1CCCN1CCNCC1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one?
The InChIKey is ZPYIBPYKNJSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c22-17-8-6-16(7-9-17)20-21(26)25(18-4-1-2-5-19(18)27-20)13-3-12-24-14-10-23-11-15-24/h1-2,4-9,20,23H,3,10-15H2.
What are the key properties of 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one?
2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one has a molecular weight of 401.96 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 139743927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).