2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

C20H20ClN3O2S — CID 75797102

IUPAC2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H20ClN3O2S/c1-20(18(25)22-16-7-2-3-8-17(16)27-20)19(26)24-11-9-23(10-12-24)15-6-4-5-14(21)13-15/h2-8,13H,9-12H2,1H3,(H,22,25)
InChIKeyKVIYXKMJKMYYBF-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.49
Rot. Bonds2

About 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 75797102) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID75797102
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H20ClN3O2S/c1-20(18(25)22-16-7-2-3-8-17(16)27-20)19(26)24-11-9-23(10-12-24)15-6-4-5-14(21)13-15/h2-8,13H,9-12H2,1H3,(H,22,25)
InChIKeyKVIYXKMJKMYYBF-UHFFFAOYSA-N
XLogP3.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25342854
(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9208409
(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98208860
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
3-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]-3-ethyl-1H-indol-2-one
CID 24854111
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 78994262
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 75797102) is 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is CC1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)Sc2ccccc2NC1=O.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is KVIYXKMJKMYYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-20(18(25)22-16-7-2-3-8-17(16)27-20)19(26)24-11-9-23(10-12-24)15-6-4-5-14(21)13-15/h2-8,13H,9-12H2,1H3,(H,22,25).
What are the key properties of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 401.92 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 75797102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).