2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C27H32N4O3S — CID 46390643

IUPAC2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCN(C(=O)C4Sc5ccccc5NC4=O)CC3)CC2)c1
InChIInChI=1S/C27H32N4O3S/c1-18-7-8-19(2)22(17-18)29-13-15-31(16-14-29)26(33)20-9-11-30(12-10-20)27(34)24-25(32)28-21-5-3-4-6-23(21)35-24/h3-8,17,20,24H,9-16H2,1-2H3,(H,28,32)
InChIKeyVZQPPMLRIGQEDZ-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.30
Rot. Bonds3

About 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 46390643) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID46390643
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CCN(C(=O)C4Sc5ccccc5NC4=O)CC3)CC2)c1
InChIInChI=1S/C27H32N4O3S/c1-18-7-8-19(2)22(17-18)29-13-15-31(16-14-29)26(33)20-9-11-30(12-10-20)27(34)24-25(32)28-21-5-3-4-6-23(21)35-24/h3-8,17,20,24H,9-16H2,1-2H3,(H,28,32)
InChIKeyVZQPPMLRIGQEDZ-UHFFFAOYSA-N
XLogP3.30
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
(1-cyclopropylpiperidin-4-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 138993514
(3S)-N-(4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896593
N-(3,5-dimethoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390622
N-cycloheptyl-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390618
N-(5-chloro-2,4-dimethoxyphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883268
N-(3-methylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-3-carboxamide
CID 50832304
N-(3-ethylphenyl)-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390668
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone
CID 53086411
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2R)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-4-carboxamide
CID 92883283
(3S)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896585
(3R)-N-(3-fluoro-4-methylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 46390643) is 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is Cc1ccc(C)c(N2CCN(C(=O)C3CCN(C(=O)C4Sc5ccccc5NC4=O)CC3)CC2)c1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is VZQPPMLRIGQEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18-7-8-19(2)22(17-18)29-13-15-31(16-14-29)26(33)20-9-11-30(12-10-20)27(34)24-25(32)28-21-5-3-4-6-23(21)35-24/h3-8,17,20,24H,9-16H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 492.65 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 46390643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).