4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C21H23N3O3S — CID 4692271

IUPAC4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-27-17-8-6-16(7-9-17)22-10-12-23(13-11-22)20(25)14-24-18-4-2-3-5-19(18)28-15-21(24)26/h2-9H,10-15H2,1H3
InChIKeyHWIOUNDOFRIAIZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.48
Rot. Bonds4

About 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 4692271) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID4692271
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-27-17-8-6-16(7-9-17)22-10-12-23(13-11-22)20(25)14-24-18-4-2-3-5-19(18)28-15-21(24)26/h2-9H,10-15H2,1H3
InChIKeyHWIOUNDOFRIAIZ-UHFFFAOYSA-N
XLogP2.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 24620146
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 5146102
1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 22548627
[4-(4-methoxyphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 982285

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 4692271) is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is COc1ccc(N2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is HWIOUNDOFRIAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-27-17-8-6-16(7-9-17)22-10-12-23(13-11-22)20(25)14-24-18-4-2-3-5-19(18)28-15-21(24)26/h2-9H,10-15H2,1H3.
What are the key properties of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 397.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).