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

C21H22ClN3O2S — CID 75767759

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)Sc2ccccc2NC1=O
InChIInChI=1S/C21H22ClN3O2S/c1-21(19(26)23-17-8-4-5-9-18(17)28-21)20(27)25-12-10-24(11-13-25)14-15-6-2-3-7-16(15)22/h2-9H,10-14H2,1H3,(H,23,26)
InChIKeyNCHPSWXCPJQEET-UHFFFAOYSA-N
MW415.95 g/mol
LogP3.49
Rot. Bonds3

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

2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 75767759) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID75767759
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)Sc2ccccc2NC1=O
InChIInChI=1S/C21H22ClN3O2S/c1-21(19(26)23-17-8-4-5-9-18(17)28-21)20(27)25-12-10-24(11-13-25)14-15-6-2-3-7-16(15)22/h2-9H,10-14H2,1H3,(H,23,26)
InChIKeyNCHPSWXCPJQEET-UHFFFAOYSA-N
XLogP3.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75796963
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769184
6-chloro-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796387
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
2-(azepane-1-carbonyl)-2,4-dimethyl-1,4-benzothiazin-3-one
CID 56686351
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 75768089
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2926890
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 19294950
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 19294943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 75767759) is 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is CC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)Sc2ccccc2NC1=O.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is NCHPSWXCPJQEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-21(19(26)23-17-8-4-5-9-18(17)28-21)20(27)25-12-10-24(11-13-25)14-15-6-2-3-7-16(15)22/h2-9H,10-14H2,1H3,(H,23,26).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 415.95 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 75767759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).