(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone

C24H26N2O3S — CID 28592249

IUPAC(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N2CCC(C)CC2)S1(=O)=O
InChIInChI=1S/C24H26N2O3S/c1-3-15-26-21-12-8-7-11-20(21)22(19-9-5-4-6-10-19)23(30(26,28)29)24(27)25-16-13-18(2)14-17-25/h3-12,18H,1,13-17H2,2H3
InChIKeyORJINIGWGPOANO-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.04
Rot. Bonds4

About (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone

(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 28592249) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID28592249
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
SMILESC=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N2CCC(C)CC2)S1(=O)=O
InChIInChI=1S/C24H26N2O3S/c1-3-15-26-21-12-8-7-11-20(21)22(19-9-5-4-6-10-19)23(30(26,28)29)24(27)25-16-13-18(2)14-17-25/h3-12,18H,1,13-17H2,2H3
InChIKeyORJINIGWGPOANO-UHFFFAOYSA-N
XLogP4.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592315
(6-chloro-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 28592340
6-chloro-N-(2-chlorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592546
6-chloro-N-(2,4-dimethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592539
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
(4-methylpiperidin-1-yl)-(3-phenylthiophen-2-yl)methanone
CID 78768210
(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151583
[3-(2-bromophenyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 170459987
3-(4-methylpiperidine-1-carbonyl)-4-phenyl-1H-pyridin-2-one
CID 110647525
(4-methylpiperidin-1-yl)-[4-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
CID 6414107
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylic acid
CID 43414439

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone (CID 28592249) is (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone is C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N2CCC(C)CC2)S1(=O)=O.
What is the InChIKey of (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ORJINIGWGPOANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-3-15-26-21-12-8-7-11-20(21)22(19-9-5-4-6-10-19)23(30(26,28)29)24(27)25-16-13-18(2)14-17-25/h3-12,18H,1,13-17H2,2H3.
What are the key properties of (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 422.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazin-3-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 28592249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).